O-[4-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-4-oxobutyl] N-iminocarbamothioate;hydrochloride

C15H24ClN7O4S — CID 141373564

IUPACO-[4-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-4-oxobutyl] N-iminocarbamothioate;hydrochloride
SMILESCl.[H]/N=N/C(=S)OCCCC(=O)NCCCCNC(=O)Nc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C15H23N7O4S.ClH/c1-10-9-12(24)20-13(19-10)21-14(25)18-7-3-2-6-17-11(23)5-4-8-26-15(27)22-16;/h9,16H,2-8H2,1H3,(H,17,23)(H3,18,19,20,21,24,25);1H/b22-16+;
InChIKeyIXODDBKZRPYEQJ-YHLMHSEJSA-N
MW433.92 g/mol
LogP1.63
Rot. Bonds10

About O-[4-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-4-oxobutyl] N-iminocarbamothioate;hydrochloride

O-[4-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-4-oxobutyl] N-iminocarbamothioate;hydrochloride (PubChem CID 141373564) has the molecular formula C15H24ClN7O4S and a molecular weight of 433.92 g/mol. Its IUPAC name is O-[4-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-4-oxobutyl] N-iminocarbamothioate;hydrochloride.

Molecular Properties

Compound NameO-[4-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-4-oxobutyl] N-iminocarbamothioate;hydrochloride
PubChem CID141373564
Molecular FormulaC15H24ClN7O4S
Molecular Weight433.92 g/mol
Exact Mass433.13
IUPAC NameO-[4-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-4-oxobutyl] N-iminocarbamothioate;hydrochloride
SMILESCl.[H]/N=N/C(=S)OCCCC(=O)NCCCCNC(=O)Nc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C15H23N7O4S.ClH/c1-10-9-12(24)20-13(19-10)21-14(25)18-7-3-2-6-17-11(23)5-4-8-26-15(27)22-16;/h9,16H,2-8H2,1H3,(H,17,23)(H3,18,19,20,21,24,25);1H/b22-16+;
InChIKeyIXODDBKZRPYEQJ-YHLMHSEJSA-N
XLogP1.63
TPSA161.42 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(5-oxohept-6-enyl)urea;yttrium
CID 148507790
1-[3-(dimethylamino)propyl]-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
CID 136636053
tert-butyl 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyldisulfanyl]butanoate
CID 161253841
[(6E)-6-ethylidene-7,8,8-trimethyl-11-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoyloxy]undecyl] N-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate
CID 147806817
[4-[4-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methylamino]butylamino]-4-oxobutyl] carbamimidothioate
CID 137031823
lithium;ethyl 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoate;hydride;3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoic acid;molecular hydrogen;hydrate
CID 158390399
1-(2-isocyanatoethyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 139347372
1-[15-methyl-12-(3-methylbutyl)-4-[11-methyl-8-(3-methylbutyl)-4-[7-methyl-4-(3-methylbutyl)octyl]dodecyl]-8-[7-methyl-4-(3-methylbutyl)octyl]hexadecyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 136742141
[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl 2-methylpropanoate
CID 135965731
1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[3-[N-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]anilino]propyl]urea
CID 136600293
[6-ethyl-10-[[9-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-oxononyl]carbamoyloxy]decyl] 8-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanoate
CID 157425233
2-chloro-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)acetamide
CID 135511505

Frequently Asked Questions

What is the IUPAC name of O-[4-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-4-oxobutyl] N-iminocarbamothioate;hydrochloride?
The IUPAC name of O-[4-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-4-oxobutyl] N-iminocarbamothioate;hydrochloride (CID 141373564) is O-[4-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-4-oxobutyl] N-iminocarbamothioate;hydrochloride.
What is the SMILES notation for O-[4-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-4-oxobutyl] N-iminocarbamothioate;hydrochloride?
The canonical SMILES for O-[4-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-4-oxobutyl] N-iminocarbamothioate;hydrochloride is Cl.[H]/N=N/C(=S)OCCCC(=O)NCCCCNC(=O)Nc1nc(C)cc(=O)[nH]1.
What is the InChIKey of O-[4-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-4-oxobutyl] N-iminocarbamothioate;hydrochloride?
The InChIKey is IXODDBKZRPYEQJ-YHLMHSEJSA-N. The full InChI is InChI=1S/C15H23N7O4S.ClH/c1-10-9-12(24)20-13(19-10)21-14(25)18-7-3-2-6-17-11(23)5-4-8-26-15(27)22-16;/h9,16H,2-8H2,1H3,(H,17,23)(H3,18,19,20,21,24,25);1H/b22-16+;.
What are the key properties of O-[4-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-4-oxobutyl] N-iminocarbamothioate;hydrochloride?
O-[4-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-4-oxobutyl] N-iminocarbamothioate;hydrochloride has a molecular weight of 433.92 g/mol, XLogP of 1.63, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-4-oxobutyl] N-iminocarbamothioate;hydrochloride is sourced from PubChem (CID 141373564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).