4-chloro-N-[1-[2-[(4-chlorobenzoyl)carbamothioylamino]ethyl]-4,5-dihydroimidazol-2-yl]benzamide

C20H19Cl2N5O2S — CID 139084026

IUPAC4-chloro-N-[1-[2-[(4-chlorobenzoyl)carbamothioylamino]ethyl]-4,5-dihydroimidazol-2-yl]benzamide
SMILESO=C(NC(=S)NCCN1CCN=C1NC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H19Cl2N5O2S/c21-15-5-1-13(2-6-15)17(28)25-19-23-9-11-27(19)12-10-24-20(30)26-18(29)14-3-7-16(22)8-4-14/h1-8H,9-12H2,(H,23,25,28)(H2,24,26,29,30)
InChIKeyJCOYQKQSAQDYRO-UHFFFAOYSA-N
MW464.38 g/mol
LogP2.70
Rot. Bonds5

About 4-chloro-N-[1-[2-[(4-chlorobenzoyl)carbamothioylamino]ethyl]-4,5-dihydroimidazol-2-yl]benzamide

4-chloro-N-[1-[2-[(4-chlorobenzoyl)carbamothioylamino]ethyl]-4,5-dihydroimidazol-2-yl]benzamide (PubChem CID 139084026) has the molecular formula C20H19Cl2N5O2S and a molecular weight of 464.38 g/mol. Its IUPAC name is 4-chloro-N-[1-[2-[(4-chlorobenzoyl)carbamothioylamino]ethyl]-4,5-dihydroimidazol-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[2-[(4-chlorobenzoyl)carbamothioylamino]ethyl]-4,5-dihydroimidazol-2-yl]benzamide
PubChem CID139084026
Molecular FormulaC20H19Cl2N5O2S
Molecular Weight464.38 g/mol
Exact Mass463.06
IUPAC Name4-chloro-N-[1-[2-[(4-chlorobenzoyl)carbamothioylamino]ethyl]-4,5-dihydroimidazol-2-yl]benzamide
SMILESO=C(NC(=S)NCCN1CCN=C1NC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H19Cl2N5O2S/c21-15-5-1-13(2-6-15)17(28)25-19-23-9-11-27(19)12-10-24-20(30)26-18(29)14-3-7-16(22)8-4-14/h1-8H,9-12H2,(H,23,25,28)(H2,24,26,29,30)
InChIKeyJCOYQKQSAQDYRO-UHFFFAOYSA-N
XLogP2.70
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.38
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(2-piperidin-1-ylethylcarbamothioyl)benzamide
CID 21450387
4-chloro-N-(methylcarbamothioyl)benzamide
CID 4948495
4-chloro-N-(phenacylcarbamothioyl)benzamide
CID 2294592
4-[(4-chlorobenzoyl)carbamothioylamino]-N,N-diethylbenzamide
CID 17197077
4-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 1011353
4-chloro-N-(cyclopentylcarbamothioyl)benzamide
CID 4922300
4-[(4-chlorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 48581606
3,5-dichloro-4-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 50849927
N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-chlorobenzamide
CID 10431427
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioyl)benzamide
CID 2821754
N-[(carbamothioylamino)carbamothioyl]-4-chlorobenzamide
CID 3545072
2-[(4-chlorobenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide
CID 17351252

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[2-[(4-chlorobenzoyl)carbamothioylamino]ethyl]-4,5-dihydroimidazol-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-[2-[(4-chlorobenzoyl)carbamothioylamino]ethyl]-4,5-dihydroimidazol-2-yl]benzamide (CID 139084026) is 4-chloro-N-[1-[2-[(4-chlorobenzoyl)carbamothioylamino]ethyl]-4,5-dihydroimidazol-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[2-[(4-chlorobenzoyl)carbamothioylamino]ethyl]-4,5-dihydroimidazol-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[2-[(4-chlorobenzoyl)carbamothioylamino]ethyl]-4,5-dihydroimidazol-2-yl]benzamide is O=C(NC(=S)NCCN1CCN=C1NC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[1-[2-[(4-chlorobenzoyl)carbamothioylamino]ethyl]-4,5-dihydroimidazol-2-yl]benzamide?
The InChIKey is JCOYQKQSAQDYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O2S/c21-15-5-1-13(2-6-15)17(28)25-19-23-9-11-27(19)12-10-24-20(30)26-18(29)14-3-7-16(22)8-4-14/h1-8H,9-12H2,(H,23,25,28)(H2,24,26,29,30).
What are the key properties of 4-chloro-N-[1-[2-[(4-chlorobenzoyl)carbamothioylamino]ethyl]-4,5-dihydroimidazol-2-yl]benzamide?
4-chloro-N-[1-[2-[(4-chlorobenzoyl)carbamothioylamino]ethyl]-4,5-dihydroimidazol-2-yl]benzamide has a molecular weight of 464.38 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[2-[(4-chlorobenzoyl)carbamothioylamino]ethyl]-4,5-dihydroimidazol-2-yl]benzamide is sourced from PubChem (CID 139084026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).