1-(cycloheptylideneamino)-3-phenylthiourea

C14H19N3S — CID 2798882

IUPAC1-(cycloheptylideneamino)-3-phenylthiourea
SMILESS=C(NN=C1CCCCCC1)Nc1ccccc1
InChIInChI=1S/C14H19N3S/c18-14(15-12-8-6-3-7-9-12)17-16-13-10-4-1-2-5-11-13/h3,6-9H,1-2,4-5,10-11H2,(H2,15,17,18)
InChIKeyZPVSMETWFCNTHX-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.68
Rot. Bonds2

About 1-(cycloheptylideneamino)-3-phenylthiourea

1-(cycloheptylideneamino)-3-phenylthiourea (PubChem CID 2798882) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-(cycloheptylideneamino)-3-phenylthiourea.

Molecular Properties

Compound Name1-(cycloheptylideneamino)-3-phenylthiourea
PubChem CID2798882
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name1-(cycloheptylideneamino)-3-phenylthiourea
SMILESS=C(NN=C1CCCCCC1)Nc1ccccc1
InChIInChI=1S/C14H19N3S/c18-14(15-12-8-6-3-7-9-12)17-16-13-10-4-1-2-5-11-13/h3,6-9H,1-2,4-5,10-11H2,(H2,15,17,18)
InChIKeyZPVSMETWFCNTHX-UHFFFAOYSA-N
XLogP3.68
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.68
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-phenylthiourea?
The IUPAC name of 1-(cycloheptylideneamino)-3-phenylthiourea (CID 2798882) is 1-(cycloheptylideneamino)-3-phenylthiourea.
What is the SMILES notation for 1-(cycloheptylideneamino)-3-phenylthiourea?
The canonical SMILES for 1-(cycloheptylideneamino)-3-phenylthiourea is S=C(NN=C1CCCCCC1)Nc1ccccc1.
What is the InChIKey of 1-(cycloheptylideneamino)-3-phenylthiourea?
The InChIKey is ZPVSMETWFCNTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c18-14(15-12-8-6-3-7-9-12)17-16-13-10-4-1-2-5-11-13/h3,6-9H,1-2,4-5,10-11H2,(H2,15,17,18).
What are the key properties of 1-(cycloheptylideneamino)-3-phenylthiourea?
1-(cycloheptylideneamino)-3-phenylthiourea has a molecular weight of 261.39 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cycloheptylideneamino)-3-phenylthiourea is sourced from PubChem (CID 2798882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).