1-[(1E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexa-1,3,5-trienyl]-3-methylthiourea

C15H21N3S — CID 130413327

IUPAC1-[(1E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexa-1,3,5-trienyl]-3-methylthiourea
SMILESC=C/C=C(\C=C)CNC(/C=C/NC(=S)NC)=C/C=C
InChIInChI=1S/C15H21N3S/c1-5-8-13(7-3)12-18-14(9-6-2)10-11-17-15(19)16-4/h5-11,18H,1-3,12H2,4H3,(H2,16,17,19)/b11-10+,13-8+,14-9+
InChIKeyBRPRFRWKELIEMD-JBIVLUNRSA-N
MW275.42 g/mol
LogP2.55
Rot. Bonds8

About 1-[(1E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexa-1,3,5-trienyl]-3-methylthiourea

1-[(1E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexa-1,3,5-trienyl]-3-methylthiourea (PubChem CID 130413327) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-[(1E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexa-1,3,5-trienyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[(1E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexa-1,3,5-trienyl]-3-methylthiourea
PubChem CID130413327
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name1-[(1E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexa-1,3,5-trienyl]-3-methylthiourea
SMILESC=C/C=C(\C=C)CNC(/C=C/NC(=S)NC)=C/C=C
InChIInChI=1S/C15H21N3S/c1-5-8-13(7-3)12-18-14(9-6-2)10-11-17-15(19)16-4/h5-11,18H,1-3,12H2,4H3,(H2,16,17,19)/b11-10+,13-8+,14-9+
InChIKeyBRPRFRWKELIEMD-JBIVLUNRSA-N
XLogP2.55
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(1E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexa-1,3,5-trienyl]-3-methylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexa-1,3,5-trienyl]-3-methylthiourea?
The IUPAC name of 1-[(1E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexa-1,3,5-trienyl]-3-methylthiourea (CID 130413327) is 1-[(1E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexa-1,3,5-trienyl]-3-methylthiourea.
What is the SMILES notation for 1-[(1E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexa-1,3,5-trienyl]-3-methylthiourea?
The canonical SMILES for 1-[(1E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexa-1,3,5-trienyl]-3-methylthiourea is C=C/C=C(\C=C)CNC(/C=C/NC(=S)NC)=C/C=C.
What is the InChIKey of 1-[(1E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexa-1,3,5-trienyl]-3-methylthiourea?
The InChIKey is BRPRFRWKELIEMD-JBIVLUNRSA-N. The full InChI is InChI=1S/C15H21N3S/c1-5-8-13(7-3)12-18-14(9-6-2)10-11-17-15(19)16-4/h5-11,18H,1-3,12H2,4H3,(H2,16,17,19)/b11-10+,13-8+,14-9+.
What are the key properties of 1-[(1E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexa-1,3,5-trienyl]-3-methylthiourea?
1-[(1E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexa-1,3,5-trienyl]-3-methylthiourea has a molecular weight of 275.42 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexa-1,3,5-trienyl]-3-methylthiourea is sourced from PubChem (CID 130413327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).