1-[(4-phenylcyclohexylidene)amino]-3-prop-2-enylthiourea

C16H21N3S — CID 3291503

IUPAC1-[(4-phenylcyclohexylidene)amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=C1CCC(c2ccccc2)CC1
InChIInChI=1S/C16H21N3S/c1-2-12-17-16(20)19-18-15-10-8-14(9-11-15)13-6-4-3-5-7-13/h2-7,14H,1,8-12H2,(H2,17,19,20)/b18-15-
InChIKeyJGTBRHOHQNJSAU-SDXDJHTJSA-N
MW287.43 g/mol
LogP3.35
Rot. Bonds4

About 1-[(4-phenylcyclohexylidene)amino]-3-prop-2-enylthiourea

1-[(4-phenylcyclohexylidene)amino]-3-prop-2-enylthiourea (PubChem CID 3291503) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-[(4-phenylcyclohexylidene)amino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(4-phenylcyclohexylidene)amino]-3-prop-2-enylthiourea
PubChem CID3291503
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name1-[(4-phenylcyclohexylidene)amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=C1CCC(c2ccccc2)CC1
InChIInChI=1S/C16H21N3S/c1-2-12-17-16(20)19-18-15-10-8-14(9-11-15)13-6-4-3-5-7-13/h2-7,14H,1,8-12H2,(H2,17,19,20)/b18-15-
InChIKeyJGTBRHOHQNJSAU-SDXDJHTJSA-N
XLogP3.35
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(4-phenylcyclohexylidene)amino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(4-phenylcyclohexylidene)amino]-3-prop-2-enylthiourea (CID 3291503) is 1-[(4-phenylcyclohexylidene)amino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(4-phenylcyclohexylidene)amino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(4-phenylcyclohexylidene)amino]-3-prop-2-enylthiourea is C=CCNC(=S)NN=C1CCC(c2ccccc2)CC1.
What is the InChIKey of 1-[(4-phenylcyclohexylidene)amino]-3-prop-2-enylthiourea?
The InChIKey is JGTBRHOHQNJSAU-SDXDJHTJSA-N. The full InChI is InChI=1S/C16H21N3S/c1-2-12-17-16(20)19-18-15-10-8-14(9-11-15)13-6-4-3-5-7-13/h2-7,14H,1,8-12H2,(H2,17,19,20)/b18-15-.
What are the key properties of 1-[(4-phenylcyclohexylidene)amino]-3-prop-2-enylthiourea?
1-[(4-phenylcyclohexylidene)amino]-3-prop-2-enylthiourea has a molecular weight of 287.43 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-phenylcyclohexylidene)amino]-3-prop-2-enylthiourea is sourced from PubChem (CID 3291503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).