2,4-dichloro-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide

C18H16Cl2N4O3S — CID 3508977

IUPAC2,4-dichloro-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide
SMILESCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H16Cl2N4O3S/c1-2-15(25)21-12-6-3-10(4-7-12)16(26)23-24-18(28)22-17(27)13-8-5-11(19)9-14(13)20/h3-9H,2H2,1H3,(H,21,25)(H,23,26)(H2,22,24,27,28)
InChIKeyPTJIZRYMOBTURC-UHFFFAOYSA-N
MW439.32 g/mol
LogP3.29
Rot. Bonds4

About 2,4-dichloro-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide

2,4-dichloro-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide (PubChem CID 3508977) has the molecular formula C18H16Cl2N4O3S and a molecular weight of 439.32 g/mol. Its IUPAC name is 2,4-dichloro-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide
PubChem CID3508977
Molecular FormulaC18H16Cl2N4O3S
Molecular Weight439.32 g/mol
Exact Mass438.03
IUPAC Name2,4-dichloro-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide
SMILESCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H16Cl2N4O3S/c1-2-15(25)21-12-6-3-10(4-7-12)16(26)23-24-18(28)22-17(27)13-8-5-11(19)9-14(13)20/h3-9H,2H2,1H3,(H,21,25)(H,23,26)(H2,22,24,27,28)
InChIKeyPTJIZRYMOBTURC-UHFFFAOYSA-N
XLogP3.29
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

methyl 4-[[(2,4-dichlorobenzoyl)amino]carbamothioylcarbamoyl]benzoate
CID 17178688
N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]pentanamide
CID 4925761
2-chloro-4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 4635327
2,4-dichloro-N-[(4-ethoxyphenyl)carbamothioyl]benzamide
CID 1340247
N-[4-[[[2-(4-chlorophenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 4937156
4-chloro-2-[[4-(propanoylamino)benzoyl]amino]benzoic acid
CID 804402
5-chloro-2-[[4-(propanoylamino)benzoyl]amino]benzoic acid
CID 888716
2-chloro-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 3542789
N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]cyclohexanecarboxamide
CID 4507491
2-(4-chlorophenyl)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]acetamide
CID 4937082
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950508
N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]propanamide
CID 5229018

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide (CID 3508977) is 2,4-dichloro-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide is CCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 2,4-dichloro-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide?
The InChIKey is PTJIZRYMOBTURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O3S/c1-2-15(25)21-12-6-3-10(4-7-12)16(26)23-24-18(28)22-17(27)13-8-5-11(19)9-14(13)20/h3-9H,2H2,1H3,(H,21,25)(H,23,26)(H2,22,24,27,28).
What are the key properties of 2,4-dichloro-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide?
2,4-dichloro-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide has a molecular weight of 439.32 g/mol, XLogP of 3.29, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 3508977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).