1-(cycloheptylideneamino)-3-(2-phenylethyl)thiourea

C16H23N3S — CID 5179339

IUPAC1-(cycloheptylideneamino)-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)NN=C1CCCCCC1
InChIInChI=1S/C16H23N3S/c20-16(17-13-12-14-8-4-3-5-9-14)19-18-15-10-6-1-2-7-11-15/h3-5,8-9H,1-2,6-7,10-13H2,(H2,17,19,20)
InChIKeySPKSSALBHLGZDX-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.40
Rot. Bonds4

About 1-(cycloheptylideneamino)-3-(2-phenylethyl)thiourea

1-(cycloheptylideneamino)-3-(2-phenylethyl)thiourea (PubChem CID 5179339) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 1-(cycloheptylideneamino)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(cycloheptylideneamino)-3-(2-phenylethyl)thiourea
PubChem CID5179339
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name1-(cycloheptylideneamino)-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)NN=C1CCCCCC1
InChIInChI=1S/C16H23N3S/c20-16(17-13-12-14-8-4-3-5-9-14)19-18-15-10-6-1-2-7-11-15/h3-5,8-9H,1-2,6-7,10-13H2,(H2,17,19,20)
InChIKeySPKSSALBHLGZDX-UHFFFAOYSA-N
XLogP3.40
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cycloheptylideneamino)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(cycloheptylideneamino)-3-(2-phenylethyl)thiourea (CID 5179339) is 1-(cycloheptylideneamino)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(cycloheptylideneamino)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(cycloheptylideneamino)-3-(2-phenylethyl)thiourea is S=C(NCCc1ccccc1)NN=C1CCCCCC1.
What is the InChIKey of 1-(cycloheptylideneamino)-3-(2-phenylethyl)thiourea?
The InChIKey is SPKSSALBHLGZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c20-16(17-13-12-14-8-4-3-5-9-14)19-18-15-10-6-1-2-7-11-15/h3-5,8-9H,1-2,6-7,10-13H2,(H2,17,19,20).
What are the key properties of 1-(cycloheptylideneamino)-3-(2-phenylethyl)thiourea?
1-(cycloheptylideneamino)-3-(2-phenylethyl)thiourea has a molecular weight of 289.45 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cycloheptylideneamino)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 5179339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).