1-(4-butylphenyl)-3-[(2-chloro-5-nitrobenzoyl)amino]thiourea

C18H19ClN4O3S — CID 9160465

IUPAC1-(4-butylphenyl)-3-[(2-chloro-5-nitrobenzoyl)amino]thiourea
SMILESCCCCc1ccc(NC(=S)NNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C18H19ClN4O3S/c1-2-3-4-12-5-7-13(8-6-12)20-18(27)22-21-17(24)15-11-14(23(25)26)9-10-16(15)19/h5-11H,2-4H2,1H3,(H,21,24)(H2,20,22,27)
InChIKeyBBTRBLPOCKYHLV-UHFFFAOYSA-N
MW406.90 g/mol
LogP4.22
Rot. Bonds6

About 1-(4-butylphenyl)-3-[(2-chloro-5-nitrobenzoyl)amino]thiourea

1-(4-butylphenyl)-3-[(2-chloro-5-nitrobenzoyl)amino]thiourea (PubChem CID 9160465) has the molecular formula C18H19ClN4O3S and a molecular weight of 406.90 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-[(2-chloro-5-nitrobenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-[(2-chloro-5-nitrobenzoyl)amino]thiourea
PubChem CID9160465
Molecular FormulaC18H19ClN4O3S
Molecular Weight406.90 g/mol
Exact Mass406.09
IUPAC Name1-(4-butylphenyl)-3-[(2-chloro-5-nitrobenzoyl)amino]thiourea
SMILESCCCCc1ccc(NC(=S)NNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C18H19ClN4O3S/c1-2-3-4-12-5-7-13(8-6-12)20-18(27)22-21-17(24)15-11-14(23(25)26)9-10-16(15)19/h5-11H,2-4H2,1H3,(H,21,24)(H2,20,22,27)
InChIKeyBBTRBLPOCKYHLV-UHFFFAOYSA-N
XLogP4.22
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 54.22
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-[(2-chloro-5-nitrobenzoyl)amino]-3-pentylthiourea
CID 9220382
N-(4-butylphenyl)-N'-(2-chloro-5-nitrophenyl)oxamide
CID 108502372
1-(4-butylphenyl)-3-[(4-chlorobenzoyl)amino]thiourea
CID 4873620
1-[(2-chloro-4-nitrobenzoyl)amino]-3-pentylthiourea
CID 9093252
2-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide
CID 19171139
1-(4-ethylphenyl)-3-[(4-nitrobenzoyl)amino]thiourea
CID 7988155
N-(4-butylphenyl)-4-chloro-3-nitrobenzamide
CID 3453151
5-nitro-N-[(4-pentylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 21041750
N-(4-butylphenyl)-3-nitrobenzenecarbothioamide
CID 3005910
4-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4505821
N-(4-butylphenyl)-2-(2,4-dinitrophenyl)acetamide
CID 3515824
N-(4-butylphenyl)-4-chloro-2-nitrobenzamide
CID 3118662

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-[(2-chloro-5-nitrobenzoyl)amino]thiourea?
The IUPAC name of 1-(4-butylphenyl)-3-[(2-chloro-5-nitrobenzoyl)amino]thiourea (CID 9160465) is 1-(4-butylphenyl)-3-[(2-chloro-5-nitrobenzoyl)amino]thiourea.
What is the SMILES notation for 1-(4-butylphenyl)-3-[(2-chloro-5-nitrobenzoyl)amino]thiourea?
The canonical SMILES for 1-(4-butylphenyl)-3-[(2-chloro-5-nitrobenzoyl)amino]thiourea is CCCCc1ccc(NC(=S)NNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-[(2-chloro-5-nitrobenzoyl)amino]thiourea?
The InChIKey is BBTRBLPOCKYHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3S/c1-2-3-4-12-5-7-13(8-6-12)20-18(27)22-21-17(24)15-11-14(23(25)26)9-10-16(15)19/h5-11H,2-4H2,1H3,(H,21,24)(H2,20,22,27).
What are the key properties of 1-(4-butylphenyl)-3-[(2-chloro-5-nitrobenzoyl)amino]thiourea?
1-(4-butylphenyl)-3-[(2-chloro-5-nitrobenzoyl)amino]thiourea has a molecular weight of 406.90 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-[(2-chloro-5-nitrobenzoyl)amino]thiourea is sourced from PubChem (CID 9160465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).