N-[[2-chloro-4-[[3-chloro-4-(cyclopentanecarbonylcarbamothioylamino)phenyl]methyl]phenyl]carbamothioyl]cyclopentanecarboxamide

C27H30Cl2N4O2S2 — CID 5220233

IUPACN-[[2-chloro-4-[[3-chloro-4-(cyclopentanecarbonylcarbamothioylamino)phenyl]methyl]phenyl]carbamothioyl]cyclopentanecarboxamide
SMILESO=C(NC(=S)Nc1ccc(Cc2ccc(NC(=S)NC(=O)C3CCCC3)c(Cl)c2)cc1Cl)C1CCCC1
InChIInChI=1S/C27H30Cl2N4O2S2/c28-20-14-16(9-11-22(20)30-26(36)32-24(34)18-5-1-2-6-18)13-17-10-12-23(21(29)15-17)31-27(37)33-25(35)19-7-3-4-8-19/h9-12,14-15,18-19H,1-8,13H2,(H2,30,32,34,36)(H2,31,33,35,37)
InChIKeyHCYZZZDIGPXRBM-UHFFFAOYSA-N
MW577.60 g/mol
LogP6.59
Rot. Bonds6

About N-[[2-chloro-4-[[3-chloro-4-(cyclopentanecarbonylcarbamothioylamino)phenyl]methyl]phenyl]carbamothioyl]cyclopentanecarboxamide

N-[[2-chloro-4-[[3-chloro-4-(cyclopentanecarbonylcarbamothioylamino)phenyl]methyl]phenyl]carbamothioyl]cyclopentanecarboxamide (PubChem CID 5220233) has the molecular formula C27H30Cl2N4O2S2 and a molecular weight of 577.60 g/mol. Its IUPAC name is N-[[2-chloro-4-[[3-chloro-4-(cyclopentanecarbonylcarbamothioylamino)phenyl]methyl]phenyl]carbamothioyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[[2-chloro-4-[[3-chloro-4-(cyclopentanecarbonylcarbamothioylamino)phenyl]methyl]phenyl]carbamothioyl]cyclopentanecarboxamide
PubChem CID5220233
Molecular FormulaC27H30Cl2N4O2S2
Molecular Weight577.60 g/mol
Exact Mass576.12
IUPAC NameN-[[2-chloro-4-[[3-chloro-4-(cyclopentanecarbonylcarbamothioylamino)phenyl]methyl]phenyl]carbamothioyl]cyclopentanecarboxamide
SMILESO=C(NC(=S)Nc1ccc(Cc2ccc(NC(=S)NC(=O)C3CCCC3)c(Cl)c2)cc1Cl)C1CCCC1
InChIInChI=1S/C27H30Cl2N4O2S2/c28-20-14-16(9-11-22(20)30-26(36)32-24(34)18-5-1-2-6-18)13-17-10-12-23(21(29)15-17)31-27(37)33-25(35)19-7-3-4-8-19/h9-12,14-15,18-19H,1-8,13H2,(H2,30,32,34,36)(H2,31,33,35,37)
InChIKeyHCYZZZDIGPXRBM-UHFFFAOYSA-N
XLogP6.59
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.60
LogP ≤ 56.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2,5-dichlorophenyl)carbamothioyl]cyclopropanecarboxamide
CID 4928756
5-[4-chloro-3-(cyclohexanecarbonylcarbamothioylamino)phenyl]furan-2-carboxylic acid
CID 91687917
2-cyclopentyl-N-[(2,4-dichlorophenyl)carbamothioyl]acetamide
CID 54786307
N-[(4-chlorophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924371
N-(2-chloro-4-methoxyphenyl)cyclopentanecarboxamide
CID 110777920
N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclohexanecarboxamide
CID 4056583
3,5-dichloro-4-(cyclohexanecarbonylcarbamothioylamino)benzoic acid
CID 91688308
N-[(2-methylphenyl)carbamothioyl]cyclohexanecarboxamide
CID 797213
N-[4-[[4-(cyclopropanecarbonylamino)-3-hydroxyphenyl]methyl]-2-hydroxyphenyl]cyclopropanecarboxamide
CID 1293415
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]cyclopropanecarboxamide
CID 17174622
N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]cyclopentanecarboxamide
CID 2396710
N-[4-[(2-aminoacetyl)amino]-2-chlorophenyl]cyclohexanecarboxamide
CID 39186036

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[[3-chloro-4-(cyclopentanecarbonylcarbamothioylamino)phenyl]methyl]phenyl]carbamothioyl]cyclopentanecarboxamide?
The IUPAC name of N-[[2-chloro-4-[[3-chloro-4-(cyclopentanecarbonylcarbamothioylamino)phenyl]methyl]phenyl]carbamothioyl]cyclopentanecarboxamide (CID 5220233) is N-[[2-chloro-4-[[3-chloro-4-(cyclopentanecarbonylcarbamothioylamino)phenyl]methyl]phenyl]carbamothioyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[[2-chloro-4-[[3-chloro-4-(cyclopentanecarbonylcarbamothioylamino)phenyl]methyl]phenyl]carbamothioyl]cyclopentanecarboxamide?
The canonical SMILES for N-[[2-chloro-4-[[3-chloro-4-(cyclopentanecarbonylcarbamothioylamino)phenyl]methyl]phenyl]carbamothioyl]cyclopentanecarboxamide is O=C(NC(=S)Nc1ccc(Cc2ccc(NC(=S)NC(=O)C3CCCC3)c(Cl)c2)cc1Cl)C1CCCC1.
What is the InChIKey of N-[[2-chloro-4-[[3-chloro-4-(cyclopentanecarbonylcarbamothioylamino)phenyl]methyl]phenyl]carbamothioyl]cyclopentanecarboxamide?
The InChIKey is HCYZZZDIGPXRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O2S2/c28-20-14-16(9-11-22(20)30-26(36)32-24(34)18-5-1-2-6-18)13-17-10-12-23(21(29)15-17)31-27(37)33-25(35)19-7-3-4-8-19/h9-12,14-15,18-19H,1-8,13H2,(H2,30,32,34,36)(H2,31,33,35,37).
What are the key properties of N-[[2-chloro-4-[[3-chloro-4-(cyclopentanecarbonylcarbamothioylamino)phenyl]methyl]phenyl]carbamothioyl]cyclopentanecarboxamide?
N-[[2-chloro-4-[[3-chloro-4-(cyclopentanecarbonylcarbamothioylamino)phenyl]methyl]phenyl]carbamothioyl]cyclopentanecarboxamide has a molecular weight of 577.60 g/mol, XLogP of 6.59, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[[3-chloro-4-(cyclopentanecarbonylcarbamothioylamino)phenyl]methyl]phenyl]carbamothioyl]cyclopentanecarboxamide is sourced from PubChem (CID 5220233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).