1-(cyclohexanecarbonylamino)-3-phenylthiourea

C14H19N3OS — CID 3135493

IUPAC1-(cyclohexanecarbonylamino)-3-phenylthiourea
SMILESO=C(NNC(=S)Nc1ccccc1)C1CCCCC1
InChIInChI=1S/C14H19N3OS/c18-13(11-7-3-1-4-8-11)16-17-14(19)15-12-9-5-2-6-10-12/h2,5-6,9-11H,1,3-4,7-8H2,(H,16,18)(H2,15,17,19)
InChIKeyFNPQQHBXFWOKBG-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.58
Rot. Bonds2

About 1-(cyclohexanecarbonylamino)-3-phenylthiourea

1-(cyclohexanecarbonylamino)-3-phenylthiourea (PubChem CID 3135493) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-(cyclohexanecarbonylamino)-3-phenylthiourea.

Molecular Properties

Compound Name1-(cyclohexanecarbonylamino)-3-phenylthiourea
PubChem CID3135493
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name1-(cyclohexanecarbonylamino)-3-phenylthiourea
SMILESO=C(NNC(=S)Nc1ccccc1)C1CCCCC1
InChIInChI=1S/C14H19N3OS/c18-13(11-7-3-1-4-8-11)16-17-14(19)15-12-9-5-2-6-10-12/h2,5-6,9-11H,1,3-4,7-8H2,(H,16,18)(H2,15,17,19)
InChIKeyFNPQQHBXFWOKBG-UHFFFAOYSA-N
XLogP2.58
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(cyclohexanecarbonylamino)-3-phenylthiourea?
The IUPAC name of 1-(cyclohexanecarbonylamino)-3-phenylthiourea (CID 3135493) is 1-(cyclohexanecarbonylamino)-3-phenylthiourea.
What is the SMILES notation for 1-(cyclohexanecarbonylamino)-3-phenylthiourea?
The canonical SMILES for 1-(cyclohexanecarbonylamino)-3-phenylthiourea is O=C(NNC(=S)Nc1ccccc1)C1CCCCC1.
What is the InChIKey of 1-(cyclohexanecarbonylamino)-3-phenylthiourea?
The InChIKey is FNPQQHBXFWOKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c18-13(11-7-3-1-4-8-11)16-17-14(19)15-12-9-5-2-6-10-12/h2,5-6,9-11H,1,3-4,7-8H2,(H,16,18)(H2,15,17,19).
What are the key properties of 1-(cyclohexanecarbonylamino)-3-phenylthiourea?
1-(cyclohexanecarbonylamino)-3-phenylthiourea has a molecular weight of 277.39 g/mol, XLogP of 2.58, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexanecarbonylamino)-3-phenylthiourea is sourced from PubChem (CID 3135493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).