[[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]amino] 2-phenylacetate

C17H14Cl5N3O2S — CID 3726397

IUPAC[[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]amino] 2-phenylacetate
SMILESO=C(Cc1ccccc1)ONC(NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H14Cl5N3O2S/c18-12-7-6-11(9-13(12)19)23-16(28)24-15(17(20,21)22)25-27-14(26)8-10-4-2-1-3-5-10/h1-7,9,15,25H,8H2,(H2,23,24,28)
InChIKeyNRCXYFCNSQIQRR-UHFFFAOYSA-N
MW501.65 g/mol
LogP5.27
Rot. Bonds6

About [[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]amino] 2-phenylacetate

[[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]amino] 2-phenylacetate (PubChem CID 3726397) has the molecular formula C17H14Cl5N3O2S and a molecular weight of 501.65 g/mol. Its IUPAC name is [[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]amino] 2-phenylacetate.

Molecular Properties

Compound Name[[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]amino] 2-phenylacetate
PubChem CID3726397
Molecular FormulaC17H14Cl5N3O2S
Molecular Weight501.65 g/mol
Exact Mass498.92
IUPAC Name[[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]amino] 2-phenylacetate
SMILESO=C(Cc1ccccc1)ONC(NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H14Cl5N3O2S/c18-12-7-6-11(9-13(12)19)23-16(28)24-15(17(20,21)22)25-27-14(26)8-10-4-2-1-3-5-10/h1-7,9,15,25H,8H2,(H2,23,24,28)
InChIKeyNRCXYFCNSQIQRR-UHFFFAOYSA-N
XLogP5.27
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide
CID 2301575
N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide
CID 2906050
N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 1119006
2-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 4640235
2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide
CID 2282708
3-methyl-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]butanamide
CID 3091285
4-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3958463
1-benzhydryl-3-(3,4-dichlorophenyl)thiourea
CID 4116279
N-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide
CID 2303100
N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]heptanamide
CID 92837357
5-bromo-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 98132158
N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]pentadecanamide
CID 4102388

Frequently Asked Questions

What is the IUPAC name of [[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]amino] 2-phenylacetate?
The IUPAC name of [[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]amino] 2-phenylacetate (CID 3726397) is [[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]amino] 2-phenylacetate.
What is the SMILES notation for [[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]amino] 2-phenylacetate?
The canonical SMILES for [[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]amino] 2-phenylacetate is O=C(Cc1ccccc1)ONC(NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl.
What is the InChIKey of [[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]amino] 2-phenylacetate?
The InChIKey is NRCXYFCNSQIQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl5N3O2S/c18-12-7-6-11(9-13(12)19)23-16(28)24-15(17(20,21)22)25-27-14(26)8-10-4-2-1-3-5-10/h1-7,9,15,25H,8H2,(H2,23,24,28).
What are the key properties of [[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]amino] 2-phenylacetate?
[[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]amino] 2-phenylacetate has a molecular weight of 501.65 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]amino] 2-phenylacetate is sourced from PubChem (CID 3726397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).