(2-methylphenyl) N-[[(2-methylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate

C23H22N2S4 — CID 140862897

IUPAC(2-methylphenyl) N-[[(2-methylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate
SMILESCc1ccccc1SC(=S)NC(NC(=S)Sc1ccccc1C)c1ccccc1
InChIInChI=1S/C23H22N2S4/c1-16-10-6-8-14-19(16)28-22(26)24-21(18-12-4-3-5-13-18)25-23(27)29-20-15-9-7-11-17(20)2/h3-15,21H,1-2H3,(H,24,26)(H,25,27)
InChIKeyMFCOHMFQSHCXAH-UHFFFAOYSA-N
MW454.71 g/mol
LogP6.64
Rot. Bonds5

About (2-methylphenyl) N-[[(2-methylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate

(2-methylphenyl) N-[[(2-methylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate (PubChem CID 140862897) has the molecular formula C23H22N2S4 and a molecular weight of 454.71 g/mol. Its IUPAC name is (2-methylphenyl) N-[[(2-methylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate.

Molecular Properties

Compound Name(2-methylphenyl) N-[[(2-methylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate
PubChem CID140862897
Molecular FormulaC23H22N2S4
Molecular Weight454.71 g/mol
Exact Mass454.07
IUPAC Name(2-methylphenyl) N-[[(2-methylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate
SMILESCc1ccccc1SC(=S)NC(NC(=S)Sc1ccccc1C)c1ccccc1
InChIInChI=1S/C23H22N2S4/c1-16-10-6-8-14-19(16)28-22(26)24-21(18-12-4-3-5-13-18)25-23(27)29-20-15-9-7-11-17(20)2/h3-15,21H,1-2H3,(H,24,26)(H,25,27)
InChIKeyMFCOHMFQSHCXAH-UHFFFAOYSA-N
XLogP6.64
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.71
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl) ethanedithioate
CID 139915930
(2-methylphenyl) N,N-dimethylcarbamodithioate
CID 15103810
2-(2-methylphenyl)sulfanyl-N-phenylprop-2-enethioamide
CID 154460605
1-[(R)-(2-methylphenyl)-phenylmethyl]-3-phenylthiourea
CID 92646547
2-(2-methylphenyl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 9330226
2-(2-methylphenyl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 9330230
1-benzhydryl-3-(2-methylphenyl)thiourea
CID 8615084
1-[(E)-2-chloro-1-phenylethenyl]sulfanyl-2-methylbenzene
CID 139262829
5-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid
CID 82854309
potassium N-(1-phenylethyl)carbamodithioate
CID 23667328
1,3-bis[(1R)-1-phenylethyl]thiourea
CID 11818469
N,N'-bis[(1S)-1-phenylethyl]ethanedithioamide
CID 101046425

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) N-[[(2-methylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate?
The IUPAC name of (2-methylphenyl) N-[[(2-methylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate (CID 140862897) is (2-methylphenyl) N-[[(2-methylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate.
What is the SMILES notation for (2-methylphenyl) N-[[(2-methylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate?
The canonical SMILES for (2-methylphenyl) N-[[(2-methylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate is Cc1ccccc1SC(=S)NC(NC(=S)Sc1ccccc1C)c1ccccc1.
What is the InChIKey of (2-methylphenyl) N-[[(2-methylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate?
The InChIKey is MFCOHMFQSHCXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2S4/c1-16-10-6-8-14-19(16)28-22(26)24-21(18-12-4-3-5-13-18)25-23(27)29-20-15-9-7-11-17(20)2/h3-15,21H,1-2H3,(H,24,26)(H,25,27).
What are the key properties of (2-methylphenyl) N-[[(2-methylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate?
(2-methylphenyl) N-[[(2-methylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate has a molecular weight of 454.71 g/mol, XLogP of 6.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) N-[[(2-methylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate is sourced from PubChem (CID 140862897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).