1-cycloheptyl-3-phenylthiourea

C14H20N2S — CID 4085620

IUPAC1-cycloheptyl-3-phenylthiourea
SMILESS=C(Nc1ccccc1)NC1CCCCCC1
InChIInChI=1S/C14H20N2S/c17-14(16-13-10-6-3-7-11-13)15-12-8-4-1-2-5-9-12/h3,6-7,10-12H,1-2,4-5,8-9H2,(H2,15,16,17)
InChIKeyQPRNTVXRTQJSMT-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.70
Rot. Bonds2

About 1-cycloheptyl-3-phenylthiourea

1-cycloheptyl-3-phenylthiourea (PubChem CID 4085620) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 1-cycloheptyl-3-phenylthiourea.

Molecular Properties

Compound Name1-cycloheptyl-3-phenylthiourea
PubChem CID4085620
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name1-cycloheptyl-3-phenylthiourea
SMILESS=C(Nc1ccccc1)NC1CCCCCC1
InChIInChI=1S/C14H20N2S/c17-14(16-13-10-6-3-7-11-13)15-12-8-4-1-2-5-9-12/h3,6-7,10-12H,1-2,4-5,8-9H2,(H2,15,16,17)
InChIKeyQPRNTVXRTQJSMT-UHFFFAOYSA-N
XLogP3.70
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.70
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

1-cyclohexyl-3-(3-phenylphenyl)thiourea
CID 57392119
1-phenyl-3-(thian-4-yl)thiourea
CID 115599642
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
1-cycloheptyl-3-(3-methylphenyl)thiourea
CID 8627954
1-phenyl-3-(thian-3-yl)thiourea
CID 115675091
1-cyclohexyl-3-(3-fluorophenyl)thiourea
CID 8657557
1-cyclopropyl-3-(4-phenylphenyl)thiourea
CID 7942442
1-cyclopentyl-3-pyridin-4-ylthiourea
CID 19655611
1-cyclohexyl-3-[4-(N-propan-2-ylanilino)phenyl]thiourea
CID 23795770
1-cyclohexyl-3-[3-(phenylsulfamoyl)phenyl]thiourea
CID 43075987
1-[(1R,2S)-2-hydroxycyclohexyl]-3-phenylthiourea
CID 41098017
N-cyclohexyl-N'-phenyloxamide
CID 2271218

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-phenylthiourea?
The IUPAC name of 1-cycloheptyl-3-phenylthiourea (CID 4085620) is 1-cycloheptyl-3-phenylthiourea.
What is the SMILES notation for 1-cycloheptyl-3-phenylthiourea?
The canonical SMILES for 1-cycloheptyl-3-phenylthiourea is S=C(Nc1ccccc1)NC1CCCCCC1.
What is the InChIKey of 1-cycloheptyl-3-phenylthiourea?
The InChIKey is QPRNTVXRTQJSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c17-14(16-13-10-6-3-7-11-13)15-12-8-4-1-2-5-9-12/h3,6-7,10-12H,1-2,4-5,8-9H2,(H2,15,16,17).
What are the key properties of 1-cycloheptyl-3-phenylthiourea?
1-cycloheptyl-3-phenylthiourea has a molecular weight of 248.39 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-phenylthiourea is sourced from PubChem (CID 4085620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).