1-cyclohexyl-1-methyl-3-phenylthiourea

C14H20N2S — CID 853771

IUPAC1-cyclohexyl-1-methyl-3-phenylthiourea
SMILESCN(C(=S)Nc1ccccc1)C1CCCCC1
InChIInChI=1S/C14H20N2S/c1-16(13-10-6-3-7-11-13)14(17)15-12-8-4-2-5-9-12/h2,4-5,8-9,13H,3,6-7,10-11H2,1H3,(H,15,17)
InChIKeyCAVLDGJVMTVLQJ-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.65
Rot. Bonds2

About 1-cyclohexyl-1-methyl-3-phenylthiourea

1-cyclohexyl-1-methyl-3-phenylthiourea (PubChem CID 853771) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 1-cyclohexyl-1-methyl-3-phenylthiourea.

Molecular Properties

Compound Name1-cyclohexyl-1-methyl-3-phenylthiourea
PubChem CID853771
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name1-cyclohexyl-1-methyl-3-phenylthiourea
SMILESCN(C(=S)Nc1ccccc1)C1CCCCC1
InChIInChI=1S/C14H20N2S/c1-16(13-10-6-3-7-11-13)14(17)15-12-8-4-2-5-9-12/h2,4-5,8-9,13H,3,6-7,10-11H2,1H3,(H,15,17)
InChIKeyCAVLDGJVMTVLQJ-UHFFFAOYSA-N
XLogP3.65
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Phenylthiourea
CID 676454
Diphenylthiourea
CID 700999
1-Allyl-3-phenyl-2-thiourea
CID 1549745
1-Methyl-3-phenylthiourea
CID 698294
Methiuron
CID 3034319
1,1-Diphenyl-2-thiourea
CID 3034143
1-Ethyl-1,3-diphenylurea
CID 98685
N-(2-Phenylethyl)-N'-phenylthiourea
CID 2760335
Thiourea, N-ethyl-N-phenyl-
CID 825369
N-Cyclohexyl-N'-phenylurea
CID 13451
4,5,6-trimethyl-1-phenyl-3,4-dihydropyrimidine-2(1H)-thione
CID 768560
1-Methyl-1-phenylthiourea
CID 723631

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-methyl-3-phenylthiourea?
The IUPAC name of 1-cyclohexyl-1-methyl-3-phenylthiourea (CID 853771) is 1-cyclohexyl-1-methyl-3-phenylthiourea.
What is the SMILES notation for 1-cyclohexyl-1-methyl-3-phenylthiourea?
The canonical SMILES for 1-cyclohexyl-1-methyl-3-phenylthiourea is CN(C(=S)Nc1ccccc1)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-1-methyl-3-phenylthiourea?
The InChIKey is CAVLDGJVMTVLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-16(13-10-6-3-7-11-13)14(17)15-12-8-4-2-5-9-12/h2,4-5,8-9,13H,3,6-7,10-11H2,1H3,(H,15,17).
What are the key properties of 1-cyclohexyl-1-methyl-3-phenylthiourea?
1-cyclohexyl-1-methyl-3-phenylthiourea has a molecular weight of 248.39 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-methyl-3-phenylthiourea is sourced from PubChem (CID 853771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).