1-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea

C15H18N4S — CID 110508330

IUPAC1-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1c(C)n(C)c2ccccc12
InChIInChI=1S/C15H18N4S/c1-4-9-16-15(20)18-17-10-13-11(2)19(3)14-8-6-5-7-12(13)14/h4-8,10H,1,9H2,2-3H3,(H2,16,18,20)/b17-10+
InChIKeyLYNAPKGKWTXRAH-LICLKQGHSA-N
MW286.40 g/mol
LogP2.47
Rot. Bonds4

About 1-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea

1-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea (PubChem CID 110508330) has the molecular formula C15H18N4S and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea
PubChem CID110508330
Molecular FormulaC15H18N4S
Molecular Weight286.40 g/mol
Exact Mass286.13
IUPAC Name1-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1c(C)n(C)c2ccccc12
InChIInChI=1S/C15H18N4S/c1-4-9-16-15(20)18-17-10-13-11(2)19(3)14-8-6-5-7-12(13)14/h4-8,10H,1,9H2,2-3H3,(H2,16,18,20)/b17-10+
InChIKeyLYNAPKGKWTXRAH-LICLKQGHSA-N
XLogP2.47
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

1-[[1-[2-(4-tert-butylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]-3-prop-2-enylthiourea
CID 4254228
1-[(Z)-anthracen-9-ylmethylideneamino]-3-prop-2-enylthiourea
CID 6178455
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-prop-2-enylthiourea
CID 3660487
2-(4-chlorophenyl)-N-[(1,2-dimethylindol-3-yl)methylideneamino]acetamide
CID 955693
2-(4-chlorophenyl)-N-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]acetamide
CID 5425745
N-[(1,2-dimethylindol-3-yl)methylideneamino]-2-phenoxyacetamide
CID 3510874
4-chloro-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]benzamide
CID 21379721
1-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-3-phenylthiourea
CID 110508605
1-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-ethylthiourea
CID 4260907
N-[(1,2-dimethylindol-3-yl)methylideneamino]-2-(2-methylanilino)acetamide
CID 948392
N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-4-methoxyaniline
CID 110509075
1-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-3-prop-2-enylthiourea
CID 3747167

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea (CID 110508330) is 1-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C/c1c(C)n(C)c2ccccc12.
What is the InChIKey of 1-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is LYNAPKGKWTXRAH-LICLKQGHSA-N. The full InChI is InChI=1S/C15H18N4S/c1-4-9-16-15(20)18-17-10-13-11(2)19(3)14-8-6-5-7-12(13)14/h4-8,10H,1,9H2,2-3H3,(H2,16,18,20)/b17-10+.
What are the key properties of 1-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea?
1-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 286.40 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 110508330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).