3-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-1,1-dipropylthiourea

C16H26N2S — CID 155053625

IUPAC3-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-1,1-dipropylthiourea
SMILESC=C(/C=C\C=C/C)C(=C)NC(=S)N(CCC)CCC
InChIInChI=1S/C16H26N2S/c1-6-9-10-11-14(4)15(5)17-16(19)18(12-7-2)13-8-3/h6,9-11H,4-5,7-8,12-13H2,1-3H3,(H,17,19)/b9-6-,11-10-
InChIKeyNCKWKFVECIQOOC-ONEMGQKZSA-N
MW278.46 g/mol
LogP4.19
Rot. Bonds8

About 3-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-1,1-dipropylthiourea

3-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-1,1-dipropylthiourea (PubChem CID 155053625) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is 3-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-1,1-dipropylthiourea.

Molecular Properties

Compound Name3-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-1,1-dipropylthiourea
PubChem CID155053625
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC Name3-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-1,1-dipropylthiourea
SMILESC=C(/C=C\C=C/C)C(=C)NC(=S)N(CCC)CCC
InChIInChI=1S/C16H26N2S/c1-6-9-10-11-14(4)15(5)17-16(19)18(12-7-2)13-8-3/h6,9-11H,4-5,7-8,12-13H2,1-3H3,(H,17,19)/b9-6-,11-10-
InChIKeyNCKWKFVECIQOOC-ONEMGQKZSA-N
XLogP4.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 54.19
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-1,1-dipropylthiourea?
The IUPAC name of 3-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-1,1-dipropylthiourea (CID 155053625) is 3-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-1,1-dipropylthiourea.
What is the SMILES notation for 3-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-1,1-dipropylthiourea?
The canonical SMILES for 3-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-1,1-dipropylthiourea is C=C(/C=C\C=C/C)C(=C)NC(=S)N(CCC)CCC.
What is the InChIKey of 3-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-1,1-dipropylthiourea?
The InChIKey is NCKWKFVECIQOOC-ONEMGQKZSA-N. The full InChI is InChI=1S/C16H26N2S/c1-6-9-10-11-14(4)15(5)17-16(19)18(12-7-2)13-8-3/h6,9-11H,4-5,7-8,12-13H2,1-3H3,(H,17,19)/b9-6-,11-10-.
What are the key properties of 3-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-1,1-dipropylthiourea?
3-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-1,1-dipropylthiourea has a molecular weight of 278.46 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-1,1-dipropylthiourea is sourced from PubChem (CID 155053625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).