2-methylsulfanyl-6-(thiolan-3-ylmethylamino)benzenecarbothioamide

C13H18N2S3 — CID 107296337

IUPAC2-methylsulfanyl-6-(thiolan-3-ylmethylamino)benzenecarbothioamide
SMILESCSc1cccc(NCC2CCSC2)c1C(N)=S
InChIInChI=1S/C13H18N2S3/c1-17-11-4-2-3-10(12(11)13(14)16)15-7-9-5-6-18-8-9/h2-4,9,15H,5-8H2,1H3,(H2,14,16)
InChIKeyMPWZWVBRPLCCQJ-UHFFFAOYSA-N
MW298.50 g/mol
LogP3.21
Rot. Bonds5

About 2-methylsulfanyl-6-(thiolan-3-ylmethylamino)benzenecarbothioamide

2-methylsulfanyl-6-(thiolan-3-ylmethylamino)benzenecarbothioamide (PubChem CID 107296337) has the molecular formula C13H18N2S3 and a molecular weight of 298.50 g/mol. Its IUPAC name is 2-methylsulfanyl-6-(thiolan-3-ylmethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-methylsulfanyl-6-(thiolan-3-ylmethylamino)benzenecarbothioamide
PubChem CID107296337
Molecular FormulaC13H18N2S3
Molecular Weight298.50 g/mol
Exact Mass298.06
IUPAC Name2-methylsulfanyl-6-(thiolan-3-ylmethylamino)benzenecarbothioamide
SMILESCSc1cccc(NCC2CCSC2)c1C(N)=S
InChIInChI=1S/C13H18N2S3/c1-17-11-4-2-3-10(12(11)13(14)16)15-7-9-5-6-18-8-9/h2-4,9,15H,5-8H2,1H3,(H2,14,16)
InChIKeyMPWZWVBRPLCCQJ-UHFFFAOYSA-N
XLogP3.21
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanyl-6-(thian-4-ylmethylamino)benzoic acid
CID 113488278
2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylsulfanylbenzenecarbothioamide
CID 114108085
2-[2-(dimethylamino)propylamino]-6-methylsulfanylbenzenecarbothioamide
CID 113385733
2-ethylsulfanyl-6-(thiolan-3-ylmethylamino)benzonitrile
CID 107296228
2-[(4-hydroxycyclohexyl)methylamino]-6-methylsulfanylbenzoic acid
CID 106137636
2-(2,3-dihydro-1H-inden-2-ylamino)-6-methylsulfanylbenzenecarbothioamide
CID 107854597
2-fluoro-6-[(3-methylcyclopentyl)methylamino]benzenecarbothioamide
CID 107413430
2-methylsulfanyl-6-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide
CID 113385759
2-ethylsulfanyl-6-[(2-methylcyclopentyl)methylamino]benzenecarbothioamide
CID 107418781
3-[2-(thiolan-3-ylmethylamino)phenoxy]propanamide
CID 107131685
N-(thiolan-3-ylmethyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
CID 107131604
3-hydrazinyl-2-nitro-N-(thiolan-3-ylmethyl)aniline
CID 107298915

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-(thiolan-3-ylmethylamino)benzenecarbothioamide?
The IUPAC name of 2-methylsulfanyl-6-(thiolan-3-ylmethylamino)benzenecarbothioamide (CID 107296337) is 2-methylsulfanyl-6-(thiolan-3-ylmethylamino)benzenecarbothioamide.
What is the SMILES notation for 2-methylsulfanyl-6-(thiolan-3-ylmethylamino)benzenecarbothioamide?
The canonical SMILES for 2-methylsulfanyl-6-(thiolan-3-ylmethylamino)benzenecarbothioamide is CSc1cccc(NCC2CCSC2)c1C(N)=S.
What is the InChIKey of 2-methylsulfanyl-6-(thiolan-3-ylmethylamino)benzenecarbothioamide?
The InChIKey is MPWZWVBRPLCCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S3/c1-17-11-4-2-3-10(12(11)13(14)16)15-7-9-5-6-18-8-9/h2-4,9,15H,5-8H2,1H3,(H2,14,16).
What are the key properties of 2-methylsulfanyl-6-(thiolan-3-ylmethylamino)benzenecarbothioamide?
2-methylsulfanyl-6-(thiolan-3-ylmethylamino)benzenecarbothioamide has a molecular weight of 298.50 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-(thiolan-3-ylmethylamino)benzenecarbothioamide is sourced from PubChem (CID 107296337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).