1-[(2-chloro-4-nitrobenzoyl)amino]-3-pentylthiourea

C13H17ClN4O3S — CID 9093252

IUPAC1-[(2-chloro-4-nitrobenzoyl)amino]-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H17ClN4O3S/c1-2-3-4-7-15-13(22)17-16-12(19)10-6-5-9(18(20)21)8-11(10)14/h5-6,8H,2-4,7H2,1H3,(H,16,19)(H2,15,17,22)
InChIKeyRTAWAZQMKJDOHL-UHFFFAOYSA-N
MW344.82 g/mol
LogP2.55
Rot. Bonds6

About 1-[(2-chloro-4-nitrobenzoyl)amino]-3-pentylthiourea

1-[(2-chloro-4-nitrobenzoyl)amino]-3-pentylthiourea (PubChem CID 9093252) has the molecular formula C13H17ClN4O3S and a molecular weight of 344.82 g/mol. Its IUPAC name is 1-[(2-chloro-4-nitrobenzoyl)amino]-3-pentylthiourea.

Molecular Properties

Compound Name1-[(2-chloro-4-nitrobenzoyl)amino]-3-pentylthiourea
PubChem CID9093252
Molecular FormulaC13H17ClN4O3S
Molecular Weight344.82 g/mol
Exact Mass344.07
IUPAC Name1-[(2-chloro-4-nitrobenzoyl)amino]-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H17ClN4O3S/c1-2-3-4-7-15-13(22)17-16-12(19)10-6-5-9(18(20)21)8-11(10)14/h5-6,8H,2-4,7H2,1H3,(H,16,19)(H2,15,17,22)
InChIKeyRTAWAZQMKJDOHL-UHFFFAOYSA-N
XLogP2.55
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-[(2-chloro-5-nitrobenzoyl)amino]-3-pentylthiourea
CID 9220382
1-butyl-3-[(2,4-dichlorobenzoyl)amino]thiourea
CID 40648193
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide
CID 103919226
N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride
CID 119405869
1-(4-butylphenyl)-3-[(2-chloro-5-nitrobenzoyl)amino]thiourea
CID 9160465
2-chloro-N-(4-hydroxypentyl)-4-nitrobenzamide
CID 107300065
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
2-chloro-N-[(2S)-2-ethylhexyl]-4-nitrobenzamide
CID 2286765
2-chloro-N,N-dihexyl-4-nitrobenzamide
CID 4082207
N-(heptylcarbamothioyl)-4-nitrobenzamide
CID 3480658
2-chloro-4-nitro-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 8750879

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-nitrobenzoyl)amino]-3-pentylthiourea?
The IUPAC name of 1-[(2-chloro-4-nitrobenzoyl)amino]-3-pentylthiourea (CID 9093252) is 1-[(2-chloro-4-nitrobenzoyl)amino]-3-pentylthiourea.
What is the SMILES notation for 1-[(2-chloro-4-nitrobenzoyl)amino]-3-pentylthiourea?
The canonical SMILES for 1-[(2-chloro-4-nitrobenzoyl)amino]-3-pentylthiourea is CCCCCNC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-[(2-chloro-4-nitrobenzoyl)amino]-3-pentylthiourea?
The InChIKey is RTAWAZQMKJDOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O3S/c1-2-3-4-7-15-13(22)17-16-12(19)10-6-5-9(18(20)21)8-11(10)14/h5-6,8H,2-4,7H2,1H3,(H,16,19)(H2,15,17,22).
What are the key properties of 1-[(2-chloro-4-nitrobenzoyl)amino]-3-pentylthiourea?
1-[(2-chloro-4-nitrobenzoyl)amino]-3-pentylthiourea has a molecular weight of 344.82 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-nitrobenzoyl)amino]-3-pentylthiourea is sourced from PubChem (CID 9093252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).