(3-methylsulfanyl-1H-indol-5-yl)thiourea

C10H11N3S2 — CID 169359074

IUPAC(3-methylsulfanyl-1H-indol-5-yl)thiourea
SMILESCSc1c[nH]c2ccc(NC(N)=S)cc12
InChIInChI=1S/C10H11N3S2/c1-15-9-5-12-8-3-2-6(4-7(8)9)13-10(11)14/h2-5,12H,1H3,(H3,11,13,14)
InChIKeyFBOOKBRQHVCSAA-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.55
Rot. Bonds2

About (3-methylsulfanyl-1H-indol-5-yl)thiourea

(3-methylsulfanyl-1H-indol-5-yl)thiourea (PubChem CID 169359074) has the molecular formula C10H11N3S2 and a molecular weight of 237.35 g/mol. Its IUPAC name is (3-methylsulfanyl-1H-indol-5-yl)thiourea.

Molecular Properties

Compound Name(3-methylsulfanyl-1H-indol-5-yl)thiourea
PubChem CID169359074
Molecular FormulaC10H11N3S2
Molecular Weight237.35 g/mol
Exact Mass237.04
IUPAC Name(3-methylsulfanyl-1H-indol-5-yl)thiourea
SMILESCSc1c[nH]c2ccc(NC(N)=S)cc12
InChIInChI=1S/C10H11N3S2/c1-15-9-5-12-8-3-2-6(4-7(8)9)13-10(11)14/h2-5,12H,1H3,(H3,11,13,14)
InChIKeyFBOOKBRQHVCSAA-UHFFFAOYSA-N
XLogP2.55
TPSA53.84 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]thiourea
CID 19040763
[3-(cyanomethyl)-1H-indol-5-yl]thiourea
CID 12803108
[3-(1-pyrrolidin-2-ylethyl)-1H-indol-5-yl]thiourea
CID 57074587
4-methyl-N-(3-methylsulfanyl-1H-indol-5-yl)benzenesulfonamide
CID 169372574
[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]thiourea
CID 19040775
(3-fluoro-4-methylphenyl)thiourea
CID 7131234
(2-tert-butyl-1H-indol-5-yl)thiourea
CID 169357034
dimethyl 3-(3-methylsulfanyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635012
5-amino-N-(2-methylsulfanylphenyl)-1H-indole-3-carboxamide
CID 63116828
ethyl 2-(5-acetamido-1H-indol-3-yl)butanoate
CID 102584291
[3-(1-hydroxyethyl)phenyl]thiourea
CID 87682391
1H-indol-3-ylthiourea;hydroiodide
CID 173290305

Frequently Asked Questions

What is the IUPAC name of (3-methylsulfanyl-1H-indol-5-yl)thiourea?
The IUPAC name of (3-methylsulfanyl-1H-indol-5-yl)thiourea (CID 169359074) is (3-methylsulfanyl-1H-indol-5-yl)thiourea.
What is the SMILES notation for (3-methylsulfanyl-1H-indol-5-yl)thiourea?
The canonical SMILES for (3-methylsulfanyl-1H-indol-5-yl)thiourea is CSc1c[nH]c2ccc(NC(N)=S)cc12.
What is the InChIKey of (3-methylsulfanyl-1H-indol-5-yl)thiourea?
The InChIKey is FBOOKBRQHVCSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S2/c1-15-9-5-12-8-3-2-6(4-7(8)9)13-10(11)14/h2-5,12H,1H3,(H3,11,13,14).
What are the key properties of (3-methylsulfanyl-1H-indol-5-yl)thiourea?
(3-methylsulfanyl-1H-indol-5-yl)thiourea has a molecular weight of 237.35 g/mol, XLogP of 2.55, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfanyl-1H-indol-5-yl)thiourea is sourced from PubChem (CID 169359074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).