N-[2,2-dichloro-1-(phenylcarbamothioylamino)ethyl]benzamide

C16H15Cl2N3OS — CID 4693690

IUPACN-[2,2-dichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
SMILESO=C(NC(NC(=S)Nc1ccccc1)C(Cl)Cl)c1ccccc1
InChIInChI=1S/C16H15Cl2N3OS/c17-13(18)14(20-15(22)11-7-3-1-4-8-11)21-16(23)19-12-9-5-2-6-10-12/h1-10,13-14H,(H,20,22)(H2,19,21,23)
InChIKeyKYBKLXXNQVHMEC-UHFFFAOYSA-N
MW368.29 g/mol
LogP3.53
Rot. Bonds5

About N-[2,2-dichloro-1-(phenylcarbamothioylamino)ethyl]benzamide

N-[2,2-dichloro-1-(phenylcarbamothioylamino)ethyl]benzamide (PubChem CID 4693690) has the molecular formula C16H15Cl2N3OS and a molecular weight of 368.29 g/mol. Its IUPAC name is N-[2,2-dichloro-1-(phenylcarbamothioylamino)ethyl]benzamide.

Molecular Properties

Compound NameN-[2,2-dichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
PubChem CID4693690
Molecular FormulaC16H15Cl2N3OS
Molecular Weight368.29 g/mol
Exact Mass367.03
IUPAC NameN-[2,2-dichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
SMILESO=C(NC(NC(=S)Nc1ccccc1)C(Cl)Cl)c1ccccc1
InChIInChI=1S/C16H15Cl2N3OS/c17-13(18)14(20-15(22)11-7-3-1-4-8-11)21-16(23)19-12-9-5-2-6-10-12/h1-10,13-14H,(H,20,22)(H2,19,21,23)
InChIKeyKYBKLXXNQVHMEC-UHFFFAOYSA-N
XLogP3.53
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
N-[2,2,2-tribromo-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 51056719
N-[4-(phenylcarbamothioylamino)phenyl]benzamide
CID 17235348
N-[2,2-dichloro-1-(methylamino)ethyl]benzamide
CID 10868605
N-[(1R)-2,2-dichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]-4-methylbenzamide
CID 124631829
N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide
CID 1101114
N-[1-(benzylamino)-2,2-dichloroethyl]benzamide
CID 5107752
4-methyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]benzamide
CID 2906186
molecular hydrogen;N-phenylbenzamide
CID 145238042
(2R)-3-methyl-2-(phenylcarbamothioylamino)butanoic acid
CID 912958
N-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]-4-methylbenzamide
CID 1115971
4-bromo-N-[1-[(4-methoxyphenyl)carbamothioylamino]-2-oxo-2-phenylethyl]benzamide
CID 56697874

Frequently Asked Questions

What is the IUPAC name of N-[2,2-dichloro-1-(phenylcarbamothioylamino)ethyl]benzamide?
The IUPAC name of N-[2,2-dichloro-1-(phenylcarbamothioylamino)ethyl]benzamide (CID 4693690) is N-[2,2-dichloro-1-(phenylcarbamothioylamino)ethyl]benzamide.
What is the SMILES notation for N-[2,2-dichloro-1-(phenylcarbamothioylamino)ethyl]benzamide?
The canonical SMILES for N-[2,2-dichloro-1-(phenylcarbamothioylamino)ethyl]benzamide is O=C(NC(NC(=S)Nc1ccccc1)C(Cl)Cl)c1ccccc1.
What is the InChIKey of N-[2,2-dichloro-1-(phenylcarbamothioylamino)ethyl]benzamide?
The InChIKey is KYBKLXXNQVHMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3OS/c17-13(18)14(20-15(22)11-7-3-1-4-8-11)21-16(23)19-12-9-5-2-6-10-12/h1-10,13-14H,(H,20,22)(H2,19,21,23).
What are the key properties of N-[2,2-dichloro-1-(phenylcarbamothioylamino)ethyl]benzamide?
N-[2,2-dichloro-1-(phenylcarbamothioylamino)ethyl]benzamide has a molecular weight of 368.29 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dichloro-1-(phenylcarbamothioylamino)ethyl]benzamide is sourced from PubChem (CID 4693690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).