N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]-3-nitrobenzamide

C18H15Cl2N5O5S — CID 4659713

IUPACN-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]-3-nitrobenzamide
SMILESO=C(CCC(=O)Nc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15Cl2N5O5S/c19-11-4-5-14(13(20)9-11)21-15(26)6-7-16(27)23-24-18(31)22-17(28)10-2-1-3-12(8-10)25(29)30/h1-5,8-9H,6-7H2,(H,21,26)(H,23,27)(H2,22,24,28,31)
InChIKeyFNKWYFNBCPSMOH-UHFFFAOYSA-N
MW484.32 g/mol
LogP2.96
Rot. Bonds6

About N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]-3-nitrobenzamide

N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]-3-nitrobenzamide (PubChem CID 4659713) has the molecular formula C18H15Cl2N5O5S and a molecular weight of 484.32 g/mol. Its IUPAC name is N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]-3-nitrobenzamide
PubChem CID4659713
Molecular FormulaC18H15Cl2N5O5S
Molecular Weight484.32 g/mol
Exact Mass483.02
IUPAC NameN-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]-3-nitrobenzamide
SMILESO=C(CCC(=O)Nc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15Cl2N5O5S/c19-11-4-5-14(13(20)9-11)21-15(26)6-7-16(27)23-24-18(31)22-17(28)10-2-1-3-12(8-10)25(29)30/h1-5,8-9H,6-7H2,(H,21,26)(H,23,27)(H2,22,24,28,31)
InChIKeyFNKWYFNBCPSMOH-UHFFFAOYSA-N
XLogP2.96
TPSA142.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.32
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

2-chloro-N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide
CID 3540219
3-chloro-N-[(2-chloro-4-nitrophenyl)carbamothioyl]benzamide
CID 2897520
N-(2,4-dichlorophenyl)-4-[2-[[2-(4-nitrophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
CID 4509200
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 4778882
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 5090258
N-[(2,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
CID 3382172
3,5-dichloro-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17133971
4-[2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide
CID 4510028
3-nitro-N-[(1R)-2,2,2-trichloro-1-[(2,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 1180937
N-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-nitrobenzamide
CID 5089227
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
2-(2,4-dichlorophenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]propanamide
CID 4500086

Frequently Asked Questions

What is the IUPAC name of N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]-3-nitrobenzamide?
The IUPAC name of N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]-3-nitrobenzamide (CID 4659713) is N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]-3-nitrobenzamide is O=C(CCC(=O)Nc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]-3-nitrobenzamide?
The InChIKey is FNKWYFNBCPSMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N5O5S/c19-11-4-5-14(13(20)9-11)21-15(26)6-7-16(27)23-24-18(31)22-17(28)10-2-1-3-12(8-10)25(29)30/h1-5,8-9H,6-7H2,(H,21,26)(H,23,27)(H2,22,24,28,31).
What are the key properties of N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]-3-nitrobenzamide?
N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]-3-nitrobenzamide has a molecular weight of 484.32 g/mol, XLogP of 2.96, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 4659713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).