1-[[(1R)-cyclohex-2-ene-1-carbonyl]amino]-3-phenylthiourea

C14H17N3OS — CID 822024

IUPAC1-[[(1R)-cyclohex-2-ene-1-carbonyl]amino]-3-phenylthiourea
SMILESO=C(NNC(=S)Nc1ccccc1)[C@H]1C=CCCC1
InChIInChI=1S/C14H17N3OS/c18-13(11-7-3-1-4-8-11)16-17-14(19)15-12-9-5-2-6-10-12/h2-3,5-7,9-11H,1,4,8H2,(H,16,18)(H2,15,17,19)/t11-/m0/s1
InChIKeyHIWCRLQGWFNGBC-NSHDSACASA-N
MW275.38 g/mol
LogP2.36
Rot. Bonds2

About 1-[[(1R)-cyclohex-2-ene-1-carbonyl]amino]-3-phenylthiourea

1-[[(1R)-cyclohex-2-ene-1-carbonyl]amino]-3-phenylthiourea (PubChem CID 822024) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 1-[[(1R)-cyclohex-2-ene-1-carbonyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[(1R)-cyclohex-2-ene-1-carbonyl]amino]-3-phenylthiourea
PubChem CID822024
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name1-[[(1R)-cyclohex-2-ene-1-carbonyl]amino]-3-phenylthiourea
SMILESO=C(NNC(=S)Nc1ccccc1)[C@H]1C=CCCC1
InChIInChI=1S/C14H17N3OS/c18-13(11-7-3-1-4-8-11)16-17-14(19)15-12-9-5-2-6-10-12/h2-3,5-7,9-11H,1,4,8H2,(H,16,18)(H2,15,17,19)/t11-/m0/s1
InChIKeyHIWCRLQGWFNGBC-NSHDSACASA-N
XLogP2.36
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

1-(cyclopropanecarbonylamino)-3-phenylthiourea
CID 680998
N-benzylcyclohex-2-ene-1-carboxamide
CID 134888481
1-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanoyl]amino]-3-phenylthiourea
CID 7096739
1-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea
CID 102154024
1-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-3-phenylthiourea
CID 102344784
[(1S)-cyclohex-2-en-1-yl] N-phenylcarbamate
CID 101414086
2-[(1R)-cyclohex-2-en-1-yl]-N-phenylacetamide
CID 102462286
1-[[5-(4-methylphenyl)pyrazolidine-3-carbonyl]amino]-3-phenylthiourea
CID 78364812
1-[(1S)-cyclohex-2-en-1-yl]-3-[(4-methylphenyl)carbamothioylamino]thiourea
CID 7283752
1-(4-chlorophenyl)-3-(cyclohex-2-en-1-ylcarbamothioylamino)thiourea
CID 4653012
1-(cyclopentanecarbonylamino)-3-(4-fluorophenyl)thiourea
CID 9469539
trans-(1R,2R)-2-(phenylcarbamothioylamino)cyclopentane-1-carboxylic acid
CID 10539560

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-cyclohex-2-ene-1-carbonyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[(1R)-cyclohex-2-ene-1-carbonyl]amino]-3-phenylthiourea (CID 822024) is 1-[[(1R)-cyclohex-2-ene-1-carbonyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[(1R)-cyclohex-2-ene-1-carbonyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[(1R)-cyclohex-2-ene-1-carbonyl]amino]-3-phenylthiourea is O=C(NNC(=S)Nc1ccccc1)[C@H]1C=CCCC1.
What is the InChIKey of 1-[[(1R)-cyclohex-2-ene-1-carbonyl]amino]-3-phenylthiourea?
The InChIKey is HIWCRLQGWFNGBC-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N3OS/c18-13(11-7-3-1-4-8-11)16-17-14(19)15-12-9-5-2-6-10-12/h2-3,5-7,9-11H,1,4,8H2,(H,16,18)(H2,15,17,19)/t11-/m0/s1.
What are the key properties of 1-[[(1R)-cyclohex-2-ene-1-carbonyl]amino]-3-phenylthiourea?
1-[[(1R)-cyclohex-2-ene-1-carbonyl]amino]-3-phenylthiourea has a molecular weight of 275.38 g/mol, XLogP of 2.36, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R)-cyclohex-2-ene-1-carbonyl]amino]-3-phenylthiourea is sourced from PubChem (CID 822024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).