(3-methylphenyl)sulfanyl propanimidothioate

C10H13NS2 — CID 87552380

IUPAC(3-methylphenyl)sulfanyl propanimidothioate
SMILES[H]/N=C(\CC)SSc1cccc(C)c1
InChIInChI=1S/C10H13NS2/c1-3-10(11)13-12-9-6-4-5-8(2)7-9/h4-7,11H,3H2,1-2H3/b11-10+
InChIKeyGRJWQVCJBZJGCH-ZHACJKMWSA-N
MW211.35 g/mol
LogP4.12
Rot. Bonds3

About (3-methylphenyl)sulfanyl propanimidothioate

(3-methylphenyl)sulfanyl propanimidothioate (PubChem CID 87552380) has the molecular formula C10H13NS2 and a molecular weight of 211.35 g/mol. Its IUPAC name is (3-methylphenyl)sulfanyl propanimidothioate.

Molecular Properties

Compound Name(3-methylphenyl)sulfanyl propanimidothioate
PubChem CID87552380
Molecular FormulaC10H13NS2
Molecular Weight211.35 g/mol
Exact Mass211.05
IUPAC Name(3-methylphenyl)sulfanyl propanimidothioate
SMILES[H]/N=C(\CC)SSc1cccc(C)c1
InChIInChI=1S/C10H13NS2/c1-3-10(11)13-12-9-6-4-5-8(2)7-9/h4-7,11H,3H2,1-2H3/b11-10+
InChIKeyGRJWQVCJBZJGCH-ZHACJKMWSA-N
XLogP4.12
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-2-(3-methylphenyl)sulfanylethanimidamide
CID 66087420
3-(3-methylphenyl)sulfanylpropanimidamide
CID 61243250
S-(3-methylphenyl)thiohydroxylamine;pentahydrofluoride
CID 173046661
N-ethyl-N,3-dimethylbenzenecarboximidamide
CID 175721191
methyl 3-methylbenzenecarboximidothioate
CID 58503711
2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide
CID 65494236
3-methyl-2-(3-methylphenyl)sulfanylbenzenecarboximidamide
CID 107111029
2-[(3-methylphenyl)sulfanylmethylidene]butanenitrile
CID 139616122
1-(3,3-dimethoxypropylsulfanyl)-3-methylbenzene
CID 165440790
1-(3-methylphenyl)sulfanylpropan-2-ol
CID 61244165
2-(3-methylphenyl)sulfanylpropan-2-ol
CID 117034561
1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene
CID 79327094

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)sulfanyl propanimidothioate?
The IUPAC name of (3-methylphenyl)sulfanyl propanimidothioate (CID 87552380) is (3-methylphenyl)sulfanyl propanimidothioate.
What is the SMILES notation for (3-methylphenyl)sulfanyl propanimidothioate?
The canonical SMILES for (3-methylphenyl)sulfanyl propanimidothioate is [H]/N=C(\CC)SSc1cccc(C)c1.
What is the InChIKey of (3-methylphenyl)sulfanyl propanimidothioate?
The InChIKey is GRJWQVCJBZJGCH-ZHACJKMWSA-N. The full InChI is InChI=1S/C10H13NS2/c1-3-10(11)13-12-9-6-4-5-8(2)7-9/h4-7,11H,3H2,1-2H3/b11-10+.
What are the key properties of (3-methylphenyl)sulfanyl propanimidothioate?
(3-methylphenyl)sulfanyl propanimidothioate has a molecular weight of 211.35 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)sulfanyl propanimidothioate is sourced from PubChem (CID 87552380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).