N-[4-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide

C25H24Cl2N4O2S — CID 10207939

IUPACN-[4-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide
SMILESO=C(CCCCc1ccccc1)Nc1ccc(C(=O)NNC(=S)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C25H24Cl2N4O2S/c26-21-15-14-20(16-22(21)27)29-25(34)31-30-24(33)18-10-12-19(13-11-18)28-23(32)9-5-4-8-17-6-2-1-3-7-17/h1-3,6-7,10-16H,4-5,8-9H2,(H,28,32)(H,30,33)(H2,29,31,34)
InChIKeyZYPQHUVZQJCQAC-UHFFFAOYSA-N
MW515.47 g/mol
LogP5.98
Rot. Bonds8

About N-[4-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide

N-[4-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide (PubChem CID 10207939) has the molecular formula C25H24Cl2N4O2S and a molecular weight of 515.47 g/mol. Its IUPAC name is N-[4-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide.

Molecular Properties

Compound NameN-[4-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide
PubChem CID10207939
Molecular FormulaC25H24Cl2N4O2S
Molecular Weight515.47 g/mol
Exact Mass514.10
IUPAC NameN-[4-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide
SMILESO=C(CCCCc1ccccc1)Nc1ccc(C(=O)NNC(=S)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C25H24Cl2N4O2S/c26-21-15-14-20(16-22(21)27)29-25(34)31-30-24(33)18-10-12-19(13-11-18)28-23(32)9-5-4-8-17-6-2-1-3-7-17/h1-3,6-7,10-16H,4-5,8-9H2,(H,28,32)(H,30,33)(H2,29,31,34)
InChIKeyZYPQHUVZQJCQAC-UHFFFAOYSA-N
XLogP5.98
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.47
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-Benzamido-3-(4-chlorophenyl)thiourea
CID 5202474
N1-(3,4-dichlorophenyl)-2-(3-nitrobenzoyl)hydrazine-1-carbothioamide
CID 3840446
N-({[(3-chlorophenyl)amino]thioxomethyl}amino)benzamide
CID 24819125
1-(3,4-Dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]urea
CID 46227063
N-(3,4-dichlorophenyl)-2-(phenylacetyl)hydrazinecarboxamide
CID 1581164
1-(3,4-Dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]thiourea
CID 46227018
1-[(4-Tert-butylbenzoyl)amino]-3-(4-chlorophenyl)thiourea
CID 2743101
2-benzoyl-2-tert-butyl-N-(3,4-dichlorophenyl)hydrazinecarboxamide
CID 989652
N-(4-acetylphenyl)-2-[(3,4-dichlorophenyl)acetyl]hydrazinecarboxamide
CID 2208123
1-Benzamido-3-(3,4-dichlorophenyl)thiourea
CID 154695736
N-{[(3,4-Dichlorophenyl)carbamoyl]amino}benzamide
CID 772419
N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]benzamide
CID 3000572

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide?
The IUPAC name of N-[4-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide (CID 10207939) is N-[4-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide.
What is the SMILES notation for N-[4-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide?
The canonical SMILES for N-[4-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide is O=C(CCCCc1ccccc1)Nc1ccc(C(=O)NNC(=S)Nc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of N-[4-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide?
The InChIKey is ZYPQHUVZQJCQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O2S/c26-21-15-14-20(16-22(21)27)29-25(34)31-30-24(33)18-10-12-19(13-11-18)28-23(32)9-5-4-8-17-6-2-1-3-7-17/h1-3,6-7,10-16H,4-5,8-9H2,(H,28,32)(H,30,33)(H2,29,31,34).
What are the key properties of N-[4-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide?
N-[4-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide has a molecular weight of 515.47 g/mol, XLogP of 5.98, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide is sourced from PubChem (CID 10207939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).