tert-butyl N-[3-[4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]piperazin-1-yl]propyl]carbamate

C22H36N6O4S — CID 87388953

IUPACtert-butyl N-[3-[4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]piperazin-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN1CCN(CCCNC(=S)Nc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H36N6O4S/c1-22(2,3)32-21(29)24-11-7-13-27-16-14-26(15-17-27)12-6-10-23-20(33)25-18-8-4-5-9-19(18)28(30)31/h4-5,8-9H,6-7,10-17H2,1-3H3,(H,24,29)(H2,23,25,33)
InChIKeyYFMJYUKZFWXPFP-UHFFFAOYSA-N
MW480.64 g/mol
LogP2.80
Rot. Bonds10

About tert-butyl N-[3-[4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]piperazin-1-yl]propyl]carbamate

tert-butyl N-[3-[4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]piperazin-1-yl]propyl]carbamate (PubChem CID 87388953) has the molecular formula C22H36N6O4S and a molecular weight of 480.64 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]piperazin-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]piperazin-1-yl]propyl]carbamate
PubChem CID87388953
Molecular FormulaC22H36N6O4S
Molecular Weight480.64 g/mol
Exact Mass480.25
IUPAC Nametert-butyl N-[3-[4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]piperazin-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN1CCN(CCCNC(=S)Nc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H36N6O4S/c1-22(2,3)32-21(29)24-11-7-13-27-16-14-26(15-17-27)12-6-10-23-20(33)25-18-8-4-5-9-19(18)28(30)31/h4-5,8-9H,6-7,10-17H2,1-3H3,(H,24,29)(H2,23,25,33)
InChIKeyYFMJYUKZFWXPFP-UHFFFAOYSA-N
XLogP2.80
TPSA112.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate
CID 22727484
tert-butyl N-[2-[(2-methyl-3-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84555359
N-(3-morpholin-4-ylpropyl)-N'-(2-nitrophenyl)oxamide
CID 7585342
tert-butyl N-[5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentyl]carbamate
CID 10676684
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
1-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]-3-phenylurea
CID 2967030
tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
CID 86632919
tert-butyl N-[2-(naphthalen-1-ylcarbamothioylamino)ethyl]carbamate
CID 84551382
tert-butyl N-[2-(3-morpholin-4-ylpropylcarbamothioylamino)ethyl]carbamate
CID 84550530
tert-butyl N-[7-[2-[(2-nitrophenyl)sulfonylamino]ethylamino]heptyl]carbamate
CID 11282551
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84554423

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]piperazin-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]piperazin-1-yl]propyl]carbamate (CID 87388953) is tert-butyl N-[3-[4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]piperazin-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]piperazin-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]piperazin-1-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCCN1CCN(CCCNC(=S)Nc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl N-[3-[4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]piperazin-1-yl]propyl]carbamate?
The InChIKey is YFMJYUKZFWXPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O4S/c1-22(2,3)32-21(29)24-11-7-13-27-16-14-26(15-17-27)12-6-10-23-20(33)25-18-8-4-5-9-19(18)28(30)31/h4-5,8-9H,6-7,10-17H2,1-3H3,(H,24,29)(H2,23,25,33).
What are the key properties of tert-butyl N-[3-[4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]piperazin-1-yl]propyl]carbamate?
tert-butyl N-[3-[4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]piperazin-1-yl]propyl]carbamate has a molecular weight of 480.64 g/mol, XLogP of 2.80, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]piperazin-1-yl]propyl]carbamate is sourced from PubChem (CID 87388953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).