1-[(1S)-cyclohex-2-en-1-yl]-3-[(4-methylphenyl)carbamothioylamino]thiourea

C15H20N4S2 — CID 7283752

IUPAC1-[(1S)-cyclohex-2-en-1-yl]-3-[(4-methylphenyl)carbamothioylamino]thiourea
SMILESCc1ccc(NC(=S)NNC(=S)N[C@@H]2C=CCCC2)cc1
InChIInChI=1S/C15H20N4S2/c1-11-7-9-13(10-8-11)17-15(21)19-18-14(20)16-12-5-3-2-4-6-12/h3,5,7-10,12H,2,4,6H2,1H3,(H2,16,18,20)(H2,17,19,21)/t12-/m1/s1
InChIKeyLBDBBOALUNSRCL-GFCCVEGCSA-N
MW320.49 g/mol
LogP2.77
Rot. Bonds2

About 1-[(1S)-cyclohex-2-en-1-yl]-3-[(4-methylphenyl)carbamothioylamino]thiourea

1-[(1S)-cyclohex-2-en-1-yl]-3-[(4-methylphenyl)carbamothioylamino]thiourea (PubChem CID 7283752) has the molecular formula C15H20N4S2 and a molecular weight of 320.49 g/mol. Its IUPAC name is 1-[(1S)-cyclohex-2-en-1-yl]-3-[(4-methylphenyl)carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-[(1S)-cyclohex-2-en-1-yl]-3-[(4-methylphenyl)carbamothioylamino]thiourea
PubChem CID7283752
Molecular FormulaC15H20N4S2
Molecular Weight320.49 g/mol
Exact Mass320.11
IUPAC Name1-[(1S)-cyclohex-2-en-1-yl]-3-[(4-methylphenyl)carbamothioylamino]thiourea
SMILESCc1ccc(NC(=S)NNC(=S)N[C@@H]2C=CCCC2)cc1
InChIInChI=1S/C15H20N4S2/c1-11-7-9-13(10-8-11)17-15(21)19-18-14(20)16-12-5-3-2-4-6-12/h3,5,7-10,12H,2,4,6H2,1H3,(H2,16,18,20)(H2,17,19,21)/t12-/m1/s1
InChIKeyLBDBBOALUNSRCL-GFCCVEGCSA-N
XLogP2.77
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.49
LogP ≤ 52.77
H-Bond Donors ≤ 54
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-(4-chlorophenyl)-3-(cyclohex-2-en-1-ylcarbamothioylamino)thiourea
CID 4653012
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)carbamothioylamino]thiourea
CID 11930864
N-[(1S)-cyclohex-2-en-1-yl]-4-methylaniline
CID 101110107
1-methyl-3-[(4-methylphenyl)carbamothioylamino]thiourea
CID 8001100
1-(4-cyclopentyloxyphenyl)-3-(4-methylphenyl)thiourea
CID 100639528
1-[[(1R)-cyclohex-2-ene-1-carbonyl]amino]-3-phenylthiourea
CID 822024
1-(4-chlorophenyl)-3-(cyclopentylcarbamothioylamino)thiourea
CID 971925
1-hydroxy-3-(4-methylphenyl)thiourea
CID 87306500
1-(4-methylphenyl)-3-(propylcarbamothioylamino)thiourea
CID 7988089
1-(4-methylanilino)-3-phenylthiourea
CID 3293751
1-[(1S)-1-cyclohexylethyl]-3-(4-methylphenyl)thiourea
CID 162350823
1-(4-chlorophenyl)-3-[(4-methylphenyl)carbamothioylamino]urea
CID 832889

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-cyclohex-2-en-1-yl]-3-[(4-methylphenyl)carbamothioylamino]thiourea?
The IUPAC name of 1-[(1S)-cyclohex-2-en-1-yl]-3-[(4-methylphenyl)carbamothioylamino]thiourea (CID 7283752) is 1-[(1S)-cyclohex-2-en-1-yl]-3-[(4-methylphenyl)carbamothioylamino]thiourea.
What is the SMILES notation for 1-[(1S)-cyclohex-2-en-1-yl]-3-[(4-methylphenyl)carbamothioylamino]thiourea?
The canonical SMILES for 1-[(1S)-cyclohex-2-en-1-yl]-3-[(4-methylphenyl)carbamothioylamino]thiourea is Cc1ccc(NC(=S)NNC(=S)N[C@@H]2C=CCCC2)cc1.
What is the InChIKey of 1-[(1S)-cyclohex-2-en-1-yl]-3-[(4-methylphenyl)carbamothioylamino]thiourea?
The InChIKey is LBDBBOALUNSRCL-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20N4S2/c1-11-7-9-13(10-8-11)17-15(21)19-18-14(20)16-12-5-3-2-4-6-12/h3,5,7-10,12H,2,4,6H2,1H3,(H2,16,18,20)(H2,17,19,21)/t12-/m1/s1.
What are the key properties of 1-[(1S)-cyclohex-2-en-1-yl]-3-[(4-methylphenyl)carbamothioylamino]thiourea?
1-[(1S)-cyclohex-2-en-1-yl]-3-[(4-methylphenyl)carbamothioylamino]thiourea has a molecular weight of 320.49 g/mol, XLogP of 2.77, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-cyclohex-2-en-1-yl]-3-[(4-methylphenyl)carbamothioylamino]thiourea is sourced from PubChem (CID 7283752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).