1-(6-methylheptan-2-yl)-3-prop-2-enylthiourea

C12H24N2S — CID 19652429

IUPAC1-(6-methylheptan-2-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NC(C)CCCC(C)C
InChIInChI=1S/C12H24N2S/c1-5-9-13-12(15)14-11(4)8-6-7-10(2)3/h5,10-11H,1,6-9H2,2-4H3,(H2,13,14,15)
InChIKeyKJLZJAHTGDUYFM-UHFFFAOYSA-N
MW228.40 g/mol
LogP2.85
Rot. Bonds7

About 1-(6-methylheptan-2-yl)-3-prop-2-enylthiourea

1-(6-methylheptan-2-yl)-3-prop-2-enylthiourea (PubChem CID 19652429) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is 1-(6-methylheptan-2-yl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(6-methylheptan-2-yl)-3-prop-2-enylthiourea
PubChem CID19652429
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC Name1-(6-methylheptan-2-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NC(C)CCCC(C)C
InChIInChI=1S/C12H24N2S/c1-5-9-13-12(15)14-11(4)8-6-7-10(2)3/h5,10-11H,1,6-9H2,2-4H3,(H2,13,14,15)
InChIKeyKJLZJAHTGDUYFM-UHFFFAOYSA-N
XLogP2.85
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 2918325
1-Heptyl-3-prop-2-enylthiourea
CID 12796255
1-Octyl-3-prop-2-enylthiourea
CID 17276875
N-Nonyl-N'-prop-2-en-1-ylthiourea
CID 19651132
N-Decyl-N'-prop-2-en-1-ylthiourea
CID 19651223
1-(2-Ethylhexyl)-3-prop-2-enylthiourea
CID 19651771
1-Prop-2-enyl-3-[2-(2,2,6,6-tetramethylpiperidin-4-yl)ethyl]thiourea
CID 21559353
1-(7-Methyloctyl)-3-propan-2-ylthiourea
CID 52445685
1-(2-Ethyl-6-methylcyclohexyl)-3-(2-methylprop-2-enyl)thiourea
CID 141539816
1-(2,6-Dimethylcyclohexyl)-3-(2-methylprop-2-enyl)thiourea
CID 141539836
1-(2,6-Dimethylcyclohexyl)-3-prop-2-enylthiourea
CID 141539900
1-[2-Methyl-5-(prop-2-enylcarbamothioylamino)pentyl]-3-prop-2-enylthiourea
CID 155773832

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylheptan-2-yl)-3-prop-2-enylthiourea?
The IUPAC name of 1-(6-methylheptan-2-yl)-3-prop-2-enylthiourea (CID 19652429) is 1-(6-methylheptan-2-yl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(6-methylheptan-2-yl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(6-methylheptan-2-yl)-3-prop-2-enylthiourea is C=CCNC(=S)NC(C)CCCC(C)C.
What is the InChIKey of 1-(6-methylheptan-2-yl)-3-prop-2-enylthiourea?
The InChIKey is KJLZJAHTGDUYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c1-5-9-13-12(15)14-11(4)8-6-7-10(2)3/h5,10-11H,1,6-9H2,2-4H3,(H2,13,14,15).
What are the key properties of 1-(6-methylheptan-2-yl)-3-prop-2-enylthiourea?
1-(6-methylheptan-2-yl)-3-prop-2-enylthiourea has a molecular weight of 228.40 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylheptan-2-yl)-3-prop-2-enylthiourea is sourced from PubChem (CID 19652429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).