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

C13H16N4S — CID 135846336

IUPAC1-ethyl-3-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1c(C)[nH]c2ccccc12
InChIInChI=1S/C13H16N4S/c1-3-14-13(18)17-15-8-11-9(2)16-12-7-5-4-6-10(11)12/h4-8,16H,3H2,1-2H3,(H2,14,17,18)/b15-8+
InChIKeyNTJUPBVKEAKWQS-OVCLIPMQSA-N
MW260.37 g/mol
LogP2.29
Rot. Bonds3

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

1-ethyl-3-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea (PubChem CID 135846336) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea
PubChem CID135846336
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name1-ethyl-3-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1c(C)[nH]c2ccccc12
InChIInChI=1S/C13H16N4S/c1-3-14-13(18)17-15-8-11-9(2)16-12-7-5-4-6-10(11)12/h4-8,16H,3H2,1-2H3,(H2,14,17,18)/b15-8+
InChIKeyNTJUPBVKEAKWQS-OVCLIPMQSA-N
XLogP2.29
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.29
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

N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]methanamine
CID 136786730
(1S)-2,2-dibromo-1-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]cyclopropane-1-carboxamide
CID 135682606
1-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-2-nitroguanidine
CID 135458853
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-phenylpropanamide
CID 135420145
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6902686
3,5-dihydroxy-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide
CID 135403084
N'-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 135574727
N-[(2-methyl-1H-indol-3-yl)methylideneamino]-2-pyrrol-1-ylbenzamide
CID 2328373
2-(2-methylanilino)-N-[(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
CID 968085
2-chloro-N-[(2-methyl-1H-indol-3-yl)methylideneamino]aniline
CID 3656134
N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-propoxybenzamide
CID 136727560
N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]pyridine-2-carboxamide
CID 136852027

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea (CID 135846336) is 1-ethyl-3-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea is CCNC(=S)N/N=C/c1c(C)[nH]c2ccccc12.
What is the InChIKey of 1-ethyl-3-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea?
The InChIKey is NTJUPBVKEAKWQS-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H16N4S/c1-3-14-13(18)17-15-8-11-9(2)16-12-7-5-4-6-10(11)12/h4-8,16H,3H2,1-2H3,(H2,14,17,18)/b15-8+.
What are the key properties of 1-ethyl-3-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea?
1-ethyl-3-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea has a molecular weight of 260.37 g/mol, XLogP of 2.29, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea is sourced from PubChem (CID 135846336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).