1-tert-butyl-3-[(3-cyanobenzoyl)amino]thiourea

C13H16N4OS — CID 9425663

IUPAC1-tert-butyl-3-[(3-cyanobenzoyl)amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H16N4OS/c1-13(2,3)15-12(19)17-16-11(18)10-6-4-5-9(7-10)8-14/h4-7H,1-3H3,(H,16,18)(H2,15,17,19)
InChIKeyGDEPYDFWAUIPLJ-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.47
Rot. Bonds1

About 1-tert-butyl-3-[(3-cyanobenzoyl)amino]thiourea

1-tert-butyl-3-[(3-cyanobenzoyl)amino]thiourea (PubChem CID 9425663) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 1-tert-butyl-3-[(3-cyanobenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(3-cyanobenzoyl)amino]thiourea
PubChem CID9425663
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name1-tert-butyl-3-[(3-cyanobenzoyl)amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H16N4OS/c1-13(2,3)15-12(19)17-16-11(18)10-6-4-5-9(7-10)8-14/h4-7H,1-3H3,(H,16,18)(H2,15,17,19)
InChIKeyGDEPYDFWAUIPLJ-UHFFFAOYSA-N
XLogP1.47
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-[(3-cyanobenzoyl)amino]-3-ethylthiourea
CID 7977611
1-tert-butyl-3-[(3-fluorobenzoyl)amino]thiourea
CID 26286150
1-benzamido-3-tert-butylthiourea
CID 2743091
1-tert-butyl-3-[[3-(dimethylsulfamoyl)benzoyl]amino]thiourea
CID 9425452
1-[(3-cyanobenzoyl)amino]-3-(2-fluorophenyl)thiourea
CID 9468862
3-cyano-N-(2-methylpentan-2-yl)benzamide
CID 49366750
N-(1-chloro-2-phenylpropan-2-yl)-3-cyanobenzamide
CID 105059815
N'-(3-cyanobenzoyl)thiophene-2-carbohydrazide
CID 7979408
N'-(3-cyanobenzoyl)furan-2-carbohydrazide
CID 9477248
ethyl 2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoacetate
CID 129246974
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
2,5-dichloro-N'-(3-cyanobenzoyl)benzohydrazide
CID 7910683

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(3-cyanobenzoyl)amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(3-cyanobenzoyl)amino]thiourea (CID 9425663) is 1-tert-butyl-3-[(3-cyanobenzoyl)amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(3-cyanobenzoyl)amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(3-cyanobenzoyl)amino]thiourea is CC(C)(C)NC(=S)NNC(=O)c1cccc(C#N)c1.
What is the InChIKey of 1-tert-butyl-3-[(3-cyanobenzoyl)amino]thiourea?
The InChIKey is GDEPYDFWAUIPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-13(2,3)15-12(19)17-16-11(18)10-6-4-5-9(7-10)8-14/h4-7H,1-3H3,(H,16,18)(H2,15,17,19).
What are the key properties of 1-tert-butyl-3-[(3-cyanobenzoyl)amino]thiourea?
1-tert-butyl-3-[(3-cyanobenzoyl)amino]thiourea has a molecular weight of 276.37 g/mol, XLogP of 1.47, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(3-cyanobenzoyl)amino]thiourea is sourced from PubChem (CID 9425663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).