1-tert-butyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]thiourea

C18H25N5O2S2 — CID 26782556

IUPAC1-tert-butyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]thiourea
SMILESCc1c(C(=O)NNC(=S)NC(C)(C)C)sc2nc3n(c(=O)c12)CCCCC3
InChIInChI=1S/C18H25N5O2S2/c1-10-12-15(19-11-8-6-5-7-9-23(11)16(12)25)27-13(10)14(24)21-22-17(26)20-18(2,3)4/h5-9H2,1-4H3,(H,21,24)(H2,20,22,26)
InChIKeyLUFZOMIIPRNONO-UHFFFAOYSA-N
MW407.57 g/mol
LogP2.40
Rot. Bonds1

About 1-tert-butyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]thiourea

1-tert-butyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]thiourea (PubChem CID 26782556) has the molecular formula C18H25N5O2S2 and a molecular weight of 407.57 g/mol. Its IUPAC name is 1-tert-butyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]thiourea
PubChem CID26782556
Molecular FormulaC18H25N5O2S2
Molecular Weight407.57 g/mol
Exact Mass407.14
IUPAC Name1-tert-butyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]thiourea
SMILESCc1c(C(=O)NNC(=S)NC(C)(C)C)sc2nc3n(c(=O)c12)CCCCC3
InChIInChI=1S/C18H25N5O2S2/c1-10-12-15(19-11-8-6-5-7-9-23(11)16(12)25)27-13(10)14(24)21-22-17(26)20-18(2,3)4/h5-9H2,1-4H3,(H,21,24)(H2,20,22,26)
InChIKeyLUFZOMIIPRNONO-UHFFFAOYSA-N
XLogP2.40
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.57
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(azepane-1-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 22520913
N-cyclopropyl-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 22520658
N-[2-(ethylamino)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 119504817
N-butan-2-yl-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 22520568
N-[2-(ethylamino)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride
CID 119504816
4-methyl-N-(2-methylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 22520669
N-(2-amino-2-ethylbutyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 119639868
4-methyl-2-oxo-N'-(2,4,6-trichlorophenyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbohydrazide
CID 26720801
4-methyl-N-[3-(methylamino)propyl]-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride
CID 119429679
4-methyl-2-oxo-N-[(2S)-pentan-2-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 2441028
4-methyl-2-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 112794959
4-methyl-N-(2-methyl-2-morpholin-4-ylbutyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 46433709

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]thiourea (CID 26782556) is 1-tert-butyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]thiourea is Cc1c(C(=O)NNC(=S)NC(C)(C)C)sc2nc3n(c(=O)c12)CCCCC3.
What is the InChIKey of 1-tert-butyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]thiourea?
The InChIKey is LUFZOMIIPRNONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S2/c1-10-12-15(19-11-8-6-5-7-9-23(11)16(12)25)27-13(10)14(24)21-22-17(26)20-18(2,3)4/h5-9H2,1-4H3,(H,21,24)(H2,20,22,26).
What are the key properties of 1-tert-butyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]thiourea?
1-tert-butyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]thiourea has a molecular weight of 407.57 g/mol, XLogP of 2.40, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]thiourea is sourced from PubChem (CID 26782556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).