[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea

C11H12N4S — CID 135479715

IUPAC[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea
SMILESCc1[nH]c2ccccc2c1/C=N/NC(N)=S
InChIInChI=1S/C11H12N4S/c1-7-9(6-13-15-11(12)16)8-4-2-3-5-10(8)14-7/h2-6,14H,1H3,(H3,12,15,16)/b13-6+
InChIKeyOPTOHAXPYRWXHN-AWNIVKPZSA-N
MW232.31 g/mol
LogP1.64
Rot. Bonds2

About [(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea

[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea (PubChem CID 135479715) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is [(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea
PubChem CID135479715
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC Name[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea
SMILESCc1[nH]c2ccccc2c1/C=N/NC(N)=S
InChIInChI=1S/C11H12N4S/c1-7-9(6-13-15-11(12)16)8-4-2-3-5-10(8)14-7/h2-6,14H,1H3,(H3,12,15,16)/b13-6+
InChIKeyOPTOHAXPYRWXHN-AWNIVKPZSA-N
XLogP1.64
TPSA66.20 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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
Alpha-Ethyltryptamine
CID 8367
N,N-Diethyltryptamine
CID 6090
2-Methylindole
CID 7224
1H-Indol-3-Ylmethanamine
CID 472107
2,3-Dimethylindole
CID 7053
Tryptamine hydrochloride
CID 67652

Frequently Asked Questions

What is the IUPAC name of [(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea?
The IUPAC name of [(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea (CID 135479715) is [(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea is Cc1[nH]c2ccccc2c1/C=N/NC(N)=S.
What is the InChIKey of [(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea?
The InChIKey is OPTOHAXPYRWXHN-AWNIVKPZSA-N. The full InChI is InChI=1S/C11H12N4S/c1-7-9(6-13-15-11(12)16)8-4-2-3-5-10(8)14-7/h2-6,14H,1H3,(H3,12,15,16)/b13-6+.
What are the key properties of [(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea?
[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea has a molecular weight of 232.31 g/mol, XLogP of 1.64, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea is sourced from PubChem (CID 135479715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).