N-[4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]phenyl]acetamide

C16H22Cl3N5O2S — CID 35580352

IUPACN-[4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]phenyl]acetamide
SMILESCCN(CC)C(=O)N[C@H](NC(=S)Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H22Cl3N5O2S/c1-4-24(5-2)15(26)23-13(16(17,18)19)22-14(27)21-12-8-6-11(7-9-12)20-10(3)25/h6-9,13H,4-5H2,1-3H3,(H,20,25)(H,23,26)(H2,21,22,27)/t13-/m0/s1
InChIKeyAYMXTRYRAJLBOP-ZDUSSCGKSA-N
MW454.81 g/mol
LogP3.68
Rot. Bonds6

About N-[4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]phenyl]acetamide

N-[4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]phenyl]acetamide (PubChem CID 35580352) has the molecular formula C16H22Cl3N5O2S and a molecular weight of 454.81 g/mol. Its IUPAC name is N-[4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]phenyl]acetamide
PubChem CID35580352
Molecular FormulaC16H22Cl3N5O2S
Molecular Weight454.81 g/mol
Exact Mass453.06
IUPAC NameN-[4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]phenyl]acetamide
SMILESCCN(CC)C(=O)N[C@H](NC(=S)Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H22Cl3N5O2S/c1-4-24(5-2)15(26)23-13(16(17,18)19)22-14(27)21-12-8-6-11(7-9-12)20-10(3)25/h6-9,13H,4-5H2,1-3H3,(H,20,25)(H,23,26)(H2,21,22,27)/t13-/m0/s1
InChIKeyAYMXTRYRAJLBOP-ZDUSSCGKSA-N
XLogP3.68
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.81
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

3-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-1,1-diethylurea
CID 35580447
4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]benzoic acid
CID 35580485
N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2830638
ethyl N-[(1S)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 2268733
1,1-diethyl-3-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]urea
CID 35580385
1,1-dimethyl-3-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]urea
CID 2887248
benzyl N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 2831119
(Z)-N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 92846953
N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 2830625
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]butanamide
CID 2133219
N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide
CID 2906050
N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]furan-2-carboxamide
CID 1106755

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]phenyl]acetamide?
The IUPAC name of N-[4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]phenyl]acetamide (CID 35580352) is N-[4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]phenyl]acetamide?
The canonical SMILES for N-[4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]phenyl]acetamide is CCN(CC)C(=O)N[C@H](NC(=S)Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]phenyl]acetamide?
The InChIKey is AYMXTRYRAJLBOP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22Cl3N5O2S/c1-4-24(5-2)15(26)23-13(16(17,18)19)22-14(27)21-12-8-6-11(7-9-12)20-10(3)25/h6-9,13H,4-5H2,1-3H3,(H,20,25)(H,23,26)(H2,21,22,27)/t13-/m0/s1.
What are the key properties of N-[4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]phenyl]acetamide?
N-[4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]phenyl]acetamide has a molecular weight of 454.81 g/mol, XLogP of 3.68, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]phenyl]acetamide is sourced from PubChem (CID 35580352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).