4-chloro-2-(5-methylsulfanylpentylamino)benzenecarbothioamide

C13H19ClN2S2 — CID 114127780

IUPAC4-chloro-2-(5-methylsulfanylpentylamino)benzenecarbothioamide
SMILESCSCCCCCNc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C13H19ClN2S2/c1-18-8-4-2-3-7-16-12-9-10(14)5-6-11(12)13(15)17/h5-6,9,16H,2-4,7-8H2,1H3,(H2,15,17)
InChIKeyFNGAQBCPGZKTLB-UHFFFAOYSA-N
MW302.90 g/mol
LogP3.92
Rot. Bonds8

About 4-chloro-2-(5-methylsulfanylpentylamino)benzenecarbothioamide

4-chloro-2-(5-methylsulfanylpentylamino)benzenecarbothioamide (PubChem CID 114127780) has the molecular formula C13H19ClN2S2 and a molecular weight of 302.90 g/mol. Its IUPAC name is 4-chloro-2-(5-methylsulfanylpentylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(5-methylsulfanylpentylamino)benzenecarbothioamide
PubChem CID114127780
Molecular FormulaC13H19ClN2S2
Molecular Weight302.90 g/mol
Exact Mass302.07
IUPAC Name4-chloro-2-(5-methylsulfanylpentylamino)benzenecarbothioamide
SMILESCSCCCCCNc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C13H19ClN2S2/c1-18-8-4-2-3-7-16-12-9-10(14)5-6-11(12)13(15)17/h5-6,9,16H,2-4,7-8H2,1H3,(H2,15,17)
InChIKeyFNGAQBCPGZKTLB-UHFFFAOYSA-N
XLogP3.92
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.90
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(2-methylsulfanylethylamino)benzenecarbothioamide
CID 63957410
4-chloro-2-(3-methylbutylamino)benzenecarbothioamide
CID 63083542
4-amino-2-(4-methylsulfanylbutylamino)benzamide
CID 113487250
4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63082011
N-butan-2-yl-3-(2-carbamothioyl-5-chloroanilino)propanamide
CID 63092321
2-(2-carbamothioyl-5-chloroanilino)acetamide
CID 63083530
4-chloro-2-[[2-(dimethylamino)-2-methylpropyl]amino]benzenecarbothioamide
CID 63093509
4-chloro-2-(2-phenoxyethylamino)benzenecarbothioamide
CID 63093332
4-chloro-2-(2-piperidin-1-ylethylamino)benzenecarbothioamide
CID 63092143
4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzenecarbothioamide
CID 114942543
4-chloro-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515846
2-[(4-bromophenyl)methylamino]-4-chlorobenzenecarbothioamide
CID 63082341

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(5-methylsulfanylpentylamino)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(5-methylsulfanylpentylamino)benzenecarbothioamide (CID 114127780) is 4-chloro-2-(5-methylsulfanylpentylamino)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(5-methylsulfanylpentylamino)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(5-methylsulfanylpentylamino)benzenecarbothioamide is CSCCCCCNc1cc(Cl)ccc1C(N)=S.
What is the InChIKey of 4-chloro-2-(5-methylsulfanylpentylamino)benzenecarbothioamide?
The InChIKey is FNGAQBCPGZKTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2S2/c1-18-8-4-2-3-7-16-12-9-10(14)5-6-11(12)13(15)17/h5-6,9,16H,2-4,7-8H2,1H3,(H2,15,17).
What are the key properties of 4-chloro-2-(5-methylsulfanylpentylamino)benzenecarbothioamide?
4-chloro-2-(5-methylsulfanylpentylamino)benzenecarbothioamide has a molecular weight of 302.90 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(5-methylsulfanylpentylamino)benzenecarbothioamide is sourced from PubChem (CID 114127780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).