1-(4-methylcycloheptyl)-3-propan-2-ylthiourea

C12H24N2S — CID 102794706

IUPAC1-(4-methylcycloheptyl)-3-propan-2-ylthiourea
SMILESCC1CCCC(NC(=S)NC(C)C)CC1
InChIInChI=1S/C12H24N2S/c1-9(2)13-12(15)14-11-6-4-5-10(3)7-8-11/h9-11H,4-8H2,1-3H3,(H2,13,14,15)
InChIKeyAAAUPJFMHPSUKO-UHFFFAOYSA-N
MW228.40 g/mol
LogP2.83
Rot. Bonds2

About 1-(4-methylcycloheptyl)-3-propan-2-ylthiourea

1-(4-methylcycloheptyl)-3-propan-2-ylthiourea (PubChem CID 102794706) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is 1-(4-methylcycloheptyl)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(4-methylcycloheptyl)-3-propan-2-ylthiourea
PubChem CID102794706
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC Name1-(4-methylcycloheptyl)-3-propan-2-ylthiourea
SMILESCC1CCCC(NC(=S)NC(C)C)CC1
InChIInChI=1S/C12H24N2S/c1-9(2)13-12(15)14-11-6-4-5-10(3)7-8-11/h9-11H,4-8H2,1-3H3,(H2,13,14,15)
InChIKeyAAAUPJFMHPSUKO-UHFFFAOYSA-N
XLogP2.83
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(6-Methylheptan-2-yl)thiourea
CID 3868600
1-ethyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea
CID 58004824
1,3-Bis(7-ethyl-2-methylundecan-4-yl)thiourea
CID 3676204
(Cycloheptylamino)(methylamino)methane-1-thione
CID 14229903
1-Butyl-3-cycloheptylthiourea
CID 19650472
N-Cycloheptyl-N'-heptylthiourea
CID 20322705
N-Dodecyl-N'-(4-methylpentan-2-yl)thiourea
CID 20322708
N-Heptyl-N'-(4-methylpentan-2-yl)thiourea
CID 20322714
1-(2-Methylheptan-2-yl)-3-octan-2-ylthiourea
CID 20322734
1-(7-Methyloctyl)-3-propan-2-ylthiourea
CID 52445685
2-Ethylhexylthiourea
CID 54238983
1-Ethyl-3-(4-propan-2-ylcyclohexyl)thiourea
CID 58689112

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylcycloheptyl)-3-propan-2-ylthiourea?
The IUPAC name of 1-(4-methylcycloheptyl)-3-propan-2-ylthiourea (CID 102794706) is 1-(4-methylcycloheptyl)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(4-methylcycloheptyl)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(4-methylcycloheptyl)-3-propan-2-ylthiourea is CC1CCCC(NC(=S)NC(C)C)CC1.
What is the InChIKey of 1-(4-methylcycloheptyl)-3-propan-2-ylthiourea?
The InChIKey is AAAUPJFMHPSUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c1-9(2)13-12(15)14-11-6-4-5-10(3)7-8-11/h9-11H,4-8H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-(4-methylcycloheptyl)-3-propan-2-ylthiourea?
1-(4-methylcycloheptyl)-3-propan-2-ylthiourea has a molecular weight of 228.40 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcycloheptyl)-3-propan-2-ylthiourea is sourced from PubChem (CID 102794706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).