2-chloro-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide

C18H18ClN3O3S — CID 4931749

IUPAC2-chloro-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCCCOc1ccccc1C(=O)NNC(=S)NC(=O)c1ccccc1Cl
InChIInChI=1S/C18H18ClN3O3S/c1-2-11-25-15-10-6-4-8-13(15)17(24)21-22-18(26)20-16(23)12-7-3-5-9-14(12)19/h3-10H,2,11H2,1H3,(H,21,24)(H2,20,22,23,26)
InChIKeySDFPHDRQZLACJM-UHFFFAOYSA-N
MW391.88 g/mol
LogP3.08
Rot. Bonds5

About 2-chloro-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide

2-chloro-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide (PubChem CID 4931749) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is 2-chloro-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
PubChem CID4931749
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC Name2-chloro-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCCCOc1ccccc1C(=O)NNC(=S)NC(=O)c1ccccc1Cl
InChIInChI=1S/C18H18ClN3O3S/c1-2-11-25-15-10-6-4-8-13(15)17(24)21-22-18(26)20-16(23)12-7-3-5-9-14(12)19/h3-10H,2,11H2,1H3,(H,21,24)(H2,20,22,23,26)
InChIKeySDFPHDRQZLACJM-UHFFFAOYSA-N
XLogP3.08
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.08
H-Bond Donors ≤ 53
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

(E)-3-(2-chlorophenyl)-N-[[(2-propoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6233848
2-propoxy-N'-(2-propoxybenzoyl)benzohydrazide
CID 4948435
2-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4949353
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949414
N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045953
5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
CID 17343868
N-[[(2-bromobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide
CID 4942913
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
CID 4927105
2-(2-methoxyethoxy)-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17356241
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949293
3-bromo-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343234
N'-(4-chlorobenzoyl)-2-propoxybenzohydrazide
CID 4931565

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide (CID 4931749) is 2-chloro-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide is CCCOc1ccccc1C(=O)NNC(=S)NC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is SDFPHDRQZLACJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-2-11-25-15-10-6-4-8-13(15)17(24)21-22-18(26)20-16(23)12-7-3-5-9-14(12)19/h3-10H,2,11H2,1H3,(H,21,24)(H2,20,22,23,26).
What are the key properties of 2-chloro-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide?
2-chloro-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 391.88 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4931749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).