2-[(2-chlorobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide

C20H20ClN3O3S — CID 4935508

IUPAC2-[(2-chlorobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NC(=S)Nc1ccccc1C(=O)NCC1CCCO1)c1ccccc1Cl
InChIInChI=1S/C20H20ClN3O3S/c21-16-9-3-1-7-14(16)19(26)24-20(28)23-17-10-4-2-8-15(17)18(25)22-12-13-6-5-11-27-13/h1-4,7-10,13H,5-6,11-12H2,(H,22,25)(H2,23,24,26,28)
InChIKeyUQHHXPGNHMEOOW-UHFFFAOYSA-N
MW417.92 g/mol
LogP3.38
Rot. Bonds5

About 2-[(2-chlorobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide

2-[(2-chlorobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 4935508) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 2-[(2-chlorobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[(2-chlorobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID4935508
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name2-[(2-chlorobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NC(=S)Nc1ccccc1C(=O)NCC1CCCO1)c1ccccc1Cl
InChIInChI=1S/C20H20ClN3O3S/c21-16-9-3-1-7-14(16)19(26)24-20(28)23-17-10-4-2-8-15(17)18(25)22-12-13-6-5-11-27-13/h1-4,7-10,13H,5-6,11-12H2,(H,22,25)(H2,23,24,26,28)
InChIKeyUQHHXPGNHMEOOW-UHFFFAOYSA-N
XLogP3.38
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4935572
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 668841
N-(oxolan-2-ylmethyl)-2-[(2-phenylacetyl)carbamothioylamino]benzamide
CID 4935553
N-(oxolan-2-ylmethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948794
1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 47102501
N-[[(2S)-oxolan-2-yl]methyl]-2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 42427343
3,5-dichloro-4-methoxy-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17361831
2-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamoyl]benzoic acid
CID 7471264
2-[(3-butoxybenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4957114
5-bromo-2-butoxy-N-[[2-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350493
2-[[(2R)-2-chloropropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 92660378
2-[(2-chlorophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17491650

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 2-[(2-chlorobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide (CID 4935508) is 2-[(2-chlorobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-[(2-chlorobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 2-[(2-chlorobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide is O=C(NC(=S)Nc1ccccc1C(=O)NCC1CCCO1)c1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is UQHHXPGNHMEOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c21-16-9-3-1-7-14(16)19(26)24-20(28)23-17-10-4-2-8-15(17)18(25)22-12-13-6-5-11-27-13/h1-4,7-10,13H,5-6,11-12H2,(H,22,25)(H2,23,24,26,28).
What are the key properties of 2-[(2-chlorobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide?
2-[(2-chlorobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 417.92 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 4935508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).