1-[(4-phenylcyclohexylidene)amino]-3-propan-2-ylthiourea

C16H23N3S — CID 4267553

IUPAC1-[(4-phenylcyclohexylidene)amino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NN=C1CCC(c2ccccc2)CC1
InChIInChI=1S/C16H23N3S/c1-12(2)17-16(20)19-18-15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H2,17,19,20)/b18-15-
InChIKeyLXLVZYXPVLVMHG-SDXDJHTJSA-N
MW289.45 g/mol
LogP3.57
Rot. Bonds3

About 1-[(4-phenylcyclohexylidene)amino]-3-propan-2-ylthiourea

1-[(4-phenylcyclohexylidene)amino]-3-propan-2-ylthiourea (PubChem CID 4267553) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 1-[(4-phenylcyclohexylidene)amino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(4-phenylcyclohexylidene)amino]-3-propan-2-ylthiourea
PubChem CID4267553
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name1-[(4-phenylcyclohexylidene)amino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NN=C1CCC(c2ccccc2)CC1
InChIInChI=1S/C16H23N3S/c1-12(2)17-16(20)19-18-15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H2,17,19,20)/b18-15-
InChIKeyLXLVZYXPVLVMHG-SDXDJHTJSA-N
XLogP3.57
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.57
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-[(4-phenylcyclohexylidene)amino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(4-phenylcyclohexylidene)amino]-3-propan-2-ylthiourea (CID 4267553) is 1-[(4-phenylcyclohexylidene)amino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(4-phenylcyclohexylidene)amino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(4-phenylcyclohexylidene)amino]-3-propan-2-ylthiourea is CC(C)NC(=S)NN=C1CCC(c2ccccc2)CC1.
What is the InChIKey of 1-[(4-phenylcyclohexylidene)amino]-3-propan-2-ylthiourea?
The InChIKey is LXLVZYXPVLVMHG-SDXDJHTJSA-N. The full InChI is InChI=1S/C16H23N3S/c1-12(2)17-16(20)19-18-15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H2,17,19,20)/b18-15-.
What are the key properties of 1-[(4-phenylcyclohexylidene)amino]-3-propan-2-ylthiourea?
1-[(4-phenylcyclohexylidene)amino]-3-propan-2-ylthiourea has a molecular weight of 289.45 g/mol, XLogP of 3.57, 3 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-propan-2-ylthiourea is sourced from PubChem (CID 4267553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).