1-but-1-en-2-yl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methylthiourea

C13H20N2S — CID 145401235

IUPAC1-but-1-en-2-yl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methylthiourea
SMILESC=C/C=C\C(=C/C)N(C(=C)CC)C(=S)NC
InChIInChI=1S/C13H20N2S/c1-6-9-10-12(8-3)15(11(4)7-2)13(16)14-5/h6,8-10H,1,4,7H2,2-3,5H3,(H,14,16)/b10-9-,12-8+
InChIKeyRTNZVIUSMJBYDO-XAYCDYAHSA-N
MW236.38 g/mol
LogP3.36
Rot. Bonds5

About 1-but-1-en-2-yl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methylthiourea

1-but-1-en-2-yl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methylthiourea (PubChem CID 145401235) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 1-but-1-en-2-yl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methylthiourea.

Molecular Properties

Compound Name1-but-1-en-2-yl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methylthiourea
PubChem CID145401235
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name1-but-1-en-2-yl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methylthiourea
SMILESC=C/C=C\C(=C/C)N(C(=C)CC)C(=S)NC
InChIInChI=1S/C13H20N2S/c1-6-9-10-12(8-3)15(11(4)7-2)13(16)14-5/h6,8-10H,1,4,7H2,2-3,5H3,(H,14,16)/b10-9-,12-8+
InChIKeyRTNZVIUSMJBYDO-XAYCDYAHSA-N
XLogP3.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-but-1-en-2-yl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-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

Related Compounds

1-[(1E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexa-1,3,5-trienyl]-3-methylthiourea
CID 130413327
1-butan-2-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]thiourea
CID 142963951
5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-propan-2-yl-1H-imidazole-2-thione
CID 143721268
6-[ethyl-[(2Z)-penta-2,4-dien-2-yl]amino]-3,4-dimethyl-1H-pyridine-2-thione
CID 144797875
3-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-1,1-dipropylthiourea
CID 155053625
Cyclonona-1,3,5,7-tetraen-1-ylcarbamothioyl(methyl)azanium
CID 164982728
4-tert-butyl-3-prop-2-enyl-1H-imidazole-2-thione
CID 12519166
1-Cyclonona-1,3,5,7-tetraen-1-yl-3-methylthiourea
CID 164982729

Frequently Asked Questions

What is the IUPAC name of 1-but-1-en-2-yl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methylthiourea?
The IUPAC name of 1-but-1-en-2-yl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methylthiourea (CID 145401235) is 1-but-1-en-2-yl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methylthiourea.
What is the SMILES notation for 1-but-1-en-2-yl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methylthiourea?
The canonical SMILES for 1-but-1-en-2-yl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methylthiourea is C=C/C=C\C(=C/C)N(C(=C)CC)C(=S)NC.
What is the InChIKey of 1-but-1-en-2-yl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methylthiourea?
The InChIKey is RTNZVIUSMJBYDO-XAYCDYAHSA-N. The full InChI is InChI=1S/C13H20N2S/c1-6-9-10-12(8-3)15(11(4)7-2)13(16)14-5/h6,8-10H,1,4,7H2,2-3,5H3,(H,14,16)/b10-9-,12-8+.
What are the key properties of 1-but-1-en-2-yl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methylthiourea?
1-but-1-en-2-yl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methylthiourea has a molecular weight of 236.38 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-en-2-yl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methylthiourea is sourced from PubChem (CID 145401235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).