[(E)-(1-methylindol-3-yl)methylideneamino]thiourea

C11H12N4S — CID 6872412

IUPAC[(E)-(1-methylindol-3-yl)methylideneamino]thiourea
SMILESCn1cc(/C=N/NC(N)=S)c2ccccc21
InChIInChI=1S/C11H12N4S/c1-15-7-8(6-13-14-11(12)16)9-4-2-3-5-10(9)15/h2-7H,1H3,(H3,12,14,16)/b13-6+
InChIKeyGBYGDAYEMDUQKP-AWNIVKPZSA-N
MW232.31 g/mol
LogP1.35
Rot. Bonds2

About [(E)-(1-methylindol-3-yl)methylideneamino]thiourea

[(E)-(1-methylindol-3-yl)methylideneamino]thiourea (PubChem CID 6872412) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is [(E)-(1-methylindol-3-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(1-methylindol-3-yl)methylideneamino]thiourea
PubChem CID6872412
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC Name[(E)-(1-methylindol-3-yl)methylideneamino]thiourea
SMILESCn1cc(/C=N/NC(N)=S)c2ccccc21
InChIInChI=1S/C11H12N4S/c1-15-7-8(6-13-14-11(12)16)9-4-2-3-5-10(9)15/h2-7H,1H3,(H3,12,14,16)/b13-6+
InChIKeyGBYGDAYEMDUQKP-AWNIVKPZSA-N
XLogP1.35
TPSA55.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Skatole
CID 6736
Tryptamine
CID 1150
N,N-Dimethyltryptamine
CID 6089
Gramine
CID 6890
(+-)-alpha-Methyltryptamine
CID 9287
Methyltryptamine
CID 6088
N,N-Diethyltryptamine
CID 6090
1-Methyl-1H-indole-3-ethylamine
CID 23492
Brassinin
CID 3035211
Tryptaminium
CID 3985862
N,N-Dipropyltryptamine
CID 6091
N-Methyl-1H-indole-3-methanamine
CID 96388

Frequently Asked Questions

What is the IUPAC name of [(E)-(1-methylindol-3-yl)methylideneamino]thiourea?
The IUPAC name of [(E)-(1-methylindol-3-yl)methylideneamino]thiourea (CID 6872412) is [(E)-(1-methylindol-3-yl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(1-methylindol-3-yl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(1-methylindol-3-yl)methylideneamino]thiourea is Cn1cc(/C=N/NC(N)=S)c2ccccc21.
What is the InChIKey of [(E)-(1-methylindol-3-yl)methylideneamino]thiourea?
The InChIKey is GBYGDAYEMDUQKP-AWNIVKPZSA-N. The full InChI is InChI=1S/C11H12N4S/c1-15-7-8(6-13-14-11(12)16)9-4-2-3-5-10(9)15/h2-7H,1H3,(H3,12,14,16)/b13-6+.
What are the key properties of [(E)-(1-methylindol-3-yl)methylideneamino]thiourea?
[(E)-(1-methylindol-3-yl)methylideneamino]thiourea has a molecular weight of 232.31 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(1-methylindol-3-yl)methylideneamino]thiourea is sourced from PubChem (CID 6872412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).