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

C14H16N4S — CID 6863223

IUPAC1-[(E)-(1-methylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1cn(C)c2ccccc12
InChIInChI=1S/C14H16N4S/c1-3-8-15-14(19)17-16-9-11-10-18(2)13-7-5-4-6-12(11)13/h3-7,9-10H,1,8H2,2H3,(H2,15,17,19)/b16-9+
InChIKeyKKTLERJOMOCAMC-CXUHLZMHSA-N
MW272.38 g/mol
LogP2.16
Rot. Bonds4

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

1-[(E)-(1-methylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea (PubChem CID 6863223) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 1-[(E)-(1-methylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-(1-methylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea
PubChem CID6863223
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name1-[(E)-(1-methylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1cn(C)c2ccccc12
InChIInChI=1S/C14H16N4S/c1-3-8-15-14(19)17-16-9-11-10-18(2)13-7-5-4-6-12(11)13/h3-7,9-10H,1,8H2,2H3,(H2,15,17,19)/b16-9+
InChIKeyKKTLERJOMOCAMC-CXUHLZMHSA-N
XLogP2.16
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.16
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

N,N-Dimethyltryptamine
CID 6089
Gramine
CID 6890
(+-)-alpha-Methyltryptamine
CID 9287
Methyltryptamine
CID 6088
Alpha-Ethyltryptamine
CID 8367
N,N-Diethyltryptamine
CID 6090
1-Methyl-1H-indole-3-ethylamine
CID 23492
Brassinin
CID 3035211
N,N-Dipropyltryptamine
CID 6091
N-Methyl-1H-indole-3-methanamine
CID 96388
N,N-Dimethylhomotryptamine
CID 52549
N-Ethyltryptamine
CID 6092

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(1-methylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-(1-methylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea (CID 6863223) is 1-[(E)-(1-methylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-(1-methylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-(1-methylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C/c1cn(C)c2ccccc12.
What is the InChIKey of 1-[(E)-(1-methylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is KKTLERJOMOCAMC-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H16N4S/c1-3-8-15-14(19)17-16-9-11-10-18(2)13-7-5-4-6-12(11)13/h3-7,9-10H,1,8H2,2H3,(H2,15,17,19)/b16-9+.
What are the key properties of 1-[(E)-(1-methylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea?
1-[(E)-(1-methylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 272.38 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(1-methylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 6863223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).