1-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclopentylthiourea

C13H15ClN4O3S — CID 9090111

IUPAC1-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclopentylthiourea
SMILESO=C(NNC(=S)NC1CCCC1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN4O3S/c14-8-5-6-11(18(20)21)10(7-8)12(19)16-17-13(22)15-9-3-1-2-4-9/h5-7,9H,1-4H2,(H,16,19)(H2,15,17,22)
InChIKeyWYMAEBYOHJQHFO-UHFFFAOYSA-N
MW342.81 g/mol
LogP2.30
Rot. Bonds3

About 1-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclopentylthiourea

1-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclopentylthiourea (PubChem CID 9090111) has the molecular formula C13H15ClN4O3S and a molecular weight of 342.81 g/mol. Its IUPAC name is 1-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclopentylthiourea.

Molecular Properties

Compound Name1-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclopentylthiourea
PubChem CID9090111
Molecular FormulaC13H15ClN4O3S
Molecular Weight342.81 g/mol
Exact Mass342.06
IUPAC Name1-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclopentylthiourea
SMILESO=C(NNC(=S)NC1CCCC1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN4O3S/c14-8-5-6-11(18(20)21)10(7-8)12(19)16-17-13(22)15-9-3-1-2-4-9/h5-7,9H,1-4H2,(H,16,19)(H2,15,17,22)
InChIKeyWYMAEBYOHJQHFO-UHFFFAOYSA-N
XLogP2.30
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

1-tert-butyl-3-[(5-chloro-2-nitrobenzoyl)amino]thiourea
CID 9088882
N'-acetyl-5-chloro-2-nitrobenzohydrazide
CID 60631017
N-(2-aminocyclohexyl)-5-chloro-2-nitrobenzamide
CID 61037362
1-[(5-chloro-2-nitrobenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea
CID 8941907
N-cyclopentyl-5-methyl-2-nitrobenzamide
CID 65462834
5-chloro-2-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2654690
5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2-nitrobenzamide
CID 8590046
5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-nitrobenzamide
CID 8590047
N-(2-aminocyclopropyl)-5-chloro-2-nitrobenzamide
CID 43593870
2-chloro-N-cyclopentyl-5-nitropyridine-4-carboxamide
CID 103730768
N-acetyl-5-chloro-2-nitrobenzamide
CID 61216177
4-chloro-2-(cyclohexylcarbamoyl)-6-nitrophenolate
CID 7038580

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclopentylthiourea?
The IUPAC name of 1-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclopentylthiourea (CID 9090111) is 1-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclopentylthiourea.
What is the SMILES notation for 1-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclopentylthiourea?
The canonical SMILES for 1-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclopentylthiourea is O=C(NNC(=S)NC1CCCC1)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclopentylthiourea?
The InChIKey is WYMAEBYOHJQHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O3S/c14-8-5-6-11(18(20)21)10(7-8)12(19)16-17-13(22)15-9-3-1-2-4-9/h5-7,9H,1-4H2,(H,16,19)(H2,15,17,22).
What are the key properties of 1-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclopentylthiourea?
1-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclopentylthiourea has a molecular weight of 342.81 g/mol, XLogP of 2.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclopentylthiourea is sourced from PubChem (CID 9090111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).