methyl N-(3-chloro-2-methylphenyl)carbamodithioate

C9H10ClNS2 — CID 12754788

IUPACmethyl N-(3-chloro-2-methylphenyl)carbamodithioate
SMILESCSC(=S)Nc1cccc(Cl)c1C
InChIInChI=1S/C9H10ClNS2/c1-6-7(10)4-3-5-8(6)11-9(12)13-2/h3-5H,1-2H3,(H,11,12)
InChIKeyZZSLVBZISOABFU-UHFFFAOYSA-N
MW231.77 g/mol
LogP3.71
Rot. Bonds1

About methyl N-(3-chloro-2-methylphenyl)carbamodithioate

methyl N-(3-chloro-2-methylphenyl)carbamodithioate (PubChem CID 12754788) has the molecular formula C9H10ClNS2 and a molecular weight of 231.77 g/mol. Its IUPAC name is methyl N-(3-chloro-2-methylphenyl)carbamodithioate.

Molecular Properties

Compound Namemethyl N-(3-chloro-2-methylphenyl)carbamodithioate
PubChem CID12754788
Molecular FormulaC9H10ClNS2
Molecular Weight231.77 g/mol
Exact Mass230.99
IUPAC Namemethyl N-(3-chloro-2-methylphenyl)carbamodithioate
SMILESCSC(=S)Nc1cccc(Cl)c1C
InChIInChI=1S/C9H10ClNS2/c1-6-7(10)4-3-5-8(6)11-9(12)13-2/h3-5H,1-2H3,(H,11,12)
InChIKeyZZSLVBZISOABFU-UHFFFAOYSA-N
XLogP3.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.77
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
1-(3-chloro-2-methylphenyl)-3-(6-methyl-2-pyridinyl)thiourea
CID 19686142
1-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8656271
3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea
CID 17379704
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 976499
1,1-dibutyl-3-(3-chloro-2-methylphenyl)thiourea
CID 19653149
1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea
CID 2730972
1-(3-chloro-2-methylphenyl)-3-(3,3-dimethylbutan-2-yl)thiourea
CID 3753284
N-(3-chloro-2-methylphenyl)-4-methylsulfanylbenzamide
CID 8574861
N-(3-chloro-2-methylphenyl)-2-methylpropanamide
CID 2057455

Frequently Asked Questions

What is the IUPAC name of methyl N-(3-chloro-2-methylphenyl)carbamodithioate?
The IUPAC name of methyl N-(3-chloro-2-methylphenyl)carbamodithioate (CID 12754788) is methyl N-(3-chloro-2-methylphenyl)carbamodithioate.
What is the SMILES notation for methyl N-(3-chloro-2-methylphenyl)carbamodithioate?
The canonical SMILES for methyl N-(3-chloro-2-methylphenyl)carbamodithioate is CSC(=S)Nc1cccc(Cl)c1C.
What is the InChIKey of methyl N-(3-chloro-2-methylphenyl)carbamodithioate?
The InChIKey is ZZSLVBZISOABFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNS2/c1-6-7(10)4-3-5-8(6)11-9(12)13-2/h3-5H,1-2H3,(H,11,12).
What are the key properties of methyl N-(3-chloro-2-methylphenyl)carbamodithioate?
methyl N-(3-chloro-2-methylphenyl)carbamodithioate has a molecular weight of 231.77 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-chloro-2-methylphenyl)carbamodithioate is sourced from PubChem (CID 12754788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).