S-(4-methylphenyl) N-[2,2,2-trichloro-1-(4-methylphenyl)sulfanylethyl]carbamothioate

C17H16Cl3NOS2 — CID 44786771

IUPACS-(4-methylphenyl) N-[2,2,2-trichloro-1-(4-methylphenyl)sulfanylethyl]carbamothioate
SMILESCc1ccc(SC(=O)NC(Sc2ccc(C)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C17H16Cl3NOS2/c1-11-3-7-13(8-4-11)23-15(17(18,19)20)21-16(22)24-14-9-5-12(2)6-10-14/h3-10,15H,1-2H3,(H,21,22)
InChIKeyROFMEQPVPQGARA-UHFFFAOYSA-N
MW420.81 g/mol
LogP6.59
Rot. Bonds4

About S-(4-methylphenyl) N-[2,2,2-trichloro-1-(4-methylphenyl)sulfanylethyl]carbamothioate

S-(4-methylphenyl) N-[2,2,2-trichloro-1-(4-methylphenyl)sulfanylethyl]carbamothioate (PubChem CID 44786771) has the molecular formula C17H16Cl3NOS2 and a molecular weight of 420.81 g/mol. Its IUPAC name is S-(4-methylphenyl) N-[2,2,2-trichloro-1-(4-methylphenyl)sulfanylethyl]carbamothioate.

Molecular Properties

Compound NameS-(4-methylphenyl) N-[2,2,2-trichloro-1-(4-methylphenyl)sulfanylethyl]carbamothioate
PubChem CID44786771
Molecular FormulaC17H16Cl3NOS2
Molecular Weight420.81 g/mol
Exact Mass418.97
IUPAC NameS-(4-methylphenyl) N-[2,2,2-trichloro-1-(4-methylphenyl)sulfanylethyl]carbamothioate
SMILESCc1ccc(SC(=O)NC(Sc2ccc(C)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C17H16Cl3NOS2/c1-11-3-7-13(8-4-11)23-15(17(18,19)20)21-16(22)24-14-9-5-12(2)6-10-14/h3-10,15H,1-2H3,(H,21,22)
InChIKeyROFMEQPVPQGARA-UHFFFAOYSA-N
XLogP6.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.81
LogP ≤ 56.59
H-Bond Donors ≤ 51
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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate
CID 3089950
S-(4-methylphenyl) 2,2,2-trichloroethanethioate
CID 14947453
3-methyl-N-[(1R)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]butanamide
CID 2302472
4-methoxy-N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide
CID 2252645
4-chloro-N-[(1R)-2,2,2-trichloro-1-phenylsulfanylethyl]benzamide
CID 7038102
methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 7452073
3-[(R)-(4-methylphenyl)sulfanyl-phenylmethyl]pentane-2,4-dione
CID 784681
N-[(1S)-2,2,2-trichloro-1-phenylsulfanylethyl]pyridine-3-carboxamide
CID 1130366
3-methyl-2-(4-methylphenyl)sulfanylbutanehydrazide
CID 63580962
N-[2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]-4-methylbenzamide
CID 45142516
2,2-dichloro-N-[1-cyano-2,2-bis[(4-methylphenyl)sulfanyl]ethenyl]acetamide
CID 45126736
2-nitro-N-(2,2,2-trichloro-1-phenylsulfanylethyl)benzamide
CID 44723769

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) N-[2,2,2-trichloro-1-(4-methylphenyl)sulfanylethyl]carbamothioate?
The IUPAC name of S-(4-methylphenyl) N-[2,2,2-trichloro-1-(4-methylphenyl)sulfanylethyl]carbamothioate (CID 44786771) is S-(4-methylphenyl) N-[2,2,2-trichloro-1-(4-methylphenyl)sulfanylethyl]carbamothioate.
What is the SMILES notation for S-(4-methylphenyl) N-[2,2,2-trichloro-1-(4-methylphenyl)sulfanylethyl]carbamothioate?
The canonical SMILES for S-(4-methylphenyl) N-[2,2,2-trichloro-1-(4-methylphenyl)sulfanylethyl]carbamothioate is Cc1ccc(SC(=O)NC(Sc2ccc(C)cc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of S-(4-methylphenyl) N-[2,2,2-trichloro-1-(4-methylphenyl)sulfanylethyl]carbamothioate?
The InChIKey is ROFMEQPVPQGARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl3NOS2/c1-11-3-7-13(8-4-11)23-15(17(18,19)20)21-16(22)24-14-9-5-12(2)6-10-14/h3-10,15H,1-2H3,(H,21,22).
What are the key properties of S-(4-methylphenyl) N-[2,2,2-trichloro-1-(4-methylphenyl)sulfanylethyl]carbamothioate?
S-(4-methylphenyl) N-[2,2,2-trichloro-1-(4-methylphenyl)sulfanylethyl]carbamothioate has a molecular weight of 420.81 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) N-[2,2,2-trichloro-1-(4-methylphenyl)sulfanylethyl]carbamothioate is sourced from PubChem (CID 44786771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).