1-cyclopropyl-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea

C15H16N4OS — CID 4774855

IUPAC1-cyclopropyl-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea
SMILESO=C(NNC(=S)NC1CC1)c1ccccc1-n1cccc1
InChIInChI=1S/C15H16N4OS/c20-14(17-18-15(21)16-11-7-8-11)12-5-1-2-6-13(12)19-9-3-4-10-19/h1-6,9-11H,7-8H2,(H,17,20)(H2,16,18,21)
InChIKeyLFVMLAZFMHDBDI-UHFFFAOYSA-N
MW300.39 g/mol
LogP1.75
Rot. Bonds3

About 1-cyclopropyl-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea

1-cyclopropyl-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea (PubChem CID 4774855) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea
PubChem CID4774855
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name1-cyclopropyl-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea
SMILESO=C(NNC(=S)NC1CC1)c1ccccc1-n1cccc1
InChIInChI=1S/C15H16N4OS/c20-14(17-18-15(21)16-11-7-8-11)12-5-1-2-6-13(12)19-9-3-4-10-19/h1-6,9-11H,7-8H2,(H,17,20)(H2,16,18,21)
InChIKeyLFVMLAZFMHDBDI-UHFFFAOYSA-N
XLogP1.75
TPSA58.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 51.75
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

4-[[(2-pyrrol-1-ylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 166394212
N'-[(1R,2R)-2-methylcyclopropanecarbonyl]-2-pyrrol-1-ylbenzohydrazide
CID 27673727
1-(4-ethylphenyl)-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea
CID 7988164
N'-(2-pyrrol-1-ylbenzoyl)-2-(trifluoromethyl)benzohydrazide
CID 4807808
N'-(2-methylsulfanylbenzoyl)-2-pyrrol-1-ylbenzohydrazide
CID 4807845
N'-(3-methylbenzoyl)-2-pyrrol-1-ylbenzohydrazide
CID 1481245
2-methylsulfanyl-N'-(2-pyrrol-1-ylbenzoyl)pyridine-3-carbohydrazide
CID 7996121
N'-[(4S)-4-tert-butylcyclohexen-1-yl]-2-pyrrol-1-ylbenzohydrazide
CID 2368192
N-[2-oxo-2-[2-(2-pyrrol-1-ylbenzoyl)hydrazinyl]ethyl]adamantane-1-carboxamide
CID 4807831
N-(cyclopropylcarbamothioyl)benzamide
CID 3620996
N'-(cyclohepten-1-yl)-2-pyrrol-1-ylbenzohydrazide
CID 2588195
N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-2-pyrrol-1-ylbenzohydrazide
CID 9314013

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea?
The IUPAC name of 1-cyclopropyl-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea (CID 4774855) is 1-cyclopropyl-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea is O=C(NNC(=S)NC1CC1)c1ccccc1-n1cccc1.
What is the InChIKey of 1-cyclopropyl-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea?
The InChIKey is LFVMLAZFMHDBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c20-14(17-18-15(21)16-11-7-8-11)12-5-1-2-6-13(12)19-9-3-4-10-19/h1-6,9-11H,7-8H2,(H,17,20)(H2,16,18,21).
What are the key properties of 1-cyclopropyl-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea?
1-cyclopropyl-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea has a molecular weight of 300.39 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea is sourced from PubChem (CID 4774855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).