1-(4-chlorophenyl)-3-(cyclohex-2-en-1-ylcarbamothioylamino)thiourea

C14H17ClN4S2 — CID 4653012

IUPAC1-(4-chlorophenyl)-3-(cyclohex-2-en-1-ylcarbamothioylamino)thiourea
SMILESS=C(NNC(=S)NC1C=CCCC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN4S2/c15-10-6-8-12(9-7-10)17-14(21)19-18-13(20)16-11-4-2-1-3-5-11/h2,4,6-9,11H,1,3,5H2,(H2,16,18,20)(H2,17,19,21)
InChIKeyVJNNISJWNAOPPM-UHFFFAOYSA-N
MW340.91 g/mol
LogP3.11
Rot. Bonds2

About 1-(4-chlorophenyl)-3-(cyclohex-2-en-1-ylcarbamothioylamino)thiourea

1-(4-chlorophenyl)-3-(cyclohex-2-en-1-ylcarbamothioylamino)thiourea (PubChem CID 4653012) has the molecular formula C14H17ClN4S2 and a molecular weight of 340.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(cyclohex-2-en-1-ylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(cyclohex-2-en-1-ylcarbamothioylamino)thiourea
PubChem CID4653012
Molecular FormulaC14H17ClN4S2
Molecular Weight340.91 g/mol
Exact Mass340.06
IUPAC Name1-(4-chlorophenyl)-3-(cyclohex-2-en-1-ylcarbamothioylamino)thiourea
SMILESS=C(NNC(=S)NC1C=CCCC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN4S2/c15-10-6-8-12(9-7-10)17-14(21)19-18-13(20)16-11-4-2-1-3-5-11/h2,4,6-9,11H,1,3,5H2,(H2,16,18,20)(H2,17,19,21)
InChIKeyVJNNISJWNAOPPM-UHFFFAOYSA-N
XLogP3.11
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.91
LogP ≤ 53.11
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-[(1S)-cyclohex-2-en-1-yl]-3-[(4-methylphenyl)carbamothioylamino]thiourea
CID 7283752
1-(4-chlorophenyl)-3-(cyclopentylcarbamothioylamino)thiourea
CID 971925
N-(4-chlorophenyl)-3-cyclohex-2-en-1-ylpropanethioamide
CID 86658456
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
1-(4-chlorophenyl)-3-(9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 3218010
1-[[(1R)-cyclohex-2-ene-1-carbonyl]amino]-3-phenylthiourea
CID 822024
1-[1-(4-bromophenyl)ethenylamino]-3-(4-chlorophenyl)thiourea
CID 2362566
1-(3-chlorophenyl)-3-(cyclopropylcarbamothioylamino)thiourea
CID 8742162
1-(4-chlorophenyl)-3-[(1S,5R)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea
CID 7402927
N-[(4-chlorophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924371
1-(4-chlorophenyl)-3-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)thiourea
CID 43813844
1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea
CID 18982691

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(cyclohex-2-en-1-ylcarbamothioylamino)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(cyclohex-2-en-1-ylcarbamothioylamino)thiourea (CID 4653012) is 1-(4-chlorophenyl)-3-(cyclohex-2-en-1-ylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(cyclohex-2-en-1-ylcarbamothioylamino)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(cyclohex-2-en-1-ylcarbamothioylamino)thiourea is S=C(NNC(=S)NC1C=CCCC1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(cyclohex-2-en-1-ylcarbamothioylamino)thiourea?
The InChIKey is VJNNISJWNAOPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4S2/c15-10-6-8-12(9-7-10)17-14(21)19-18-13(20)16-11-4-2-1-3-5-11/h2,4,6-9,11H,1,3,5H2,(H2,16,18,20)(H2,17,19,21).
What are the key properties of 1-(4-chlorophenyl)-3-(cyclohex-2-en-1-ylcarbamothioylamino)thiourea?
1-(4-chlorophenyl)-3-(cyclohex-2-en-1-ylcarbamothioylamino)thiourea has a molecular weight of 340.91 g/mol, XLogP of 3.11, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(cyclohex-2-en-1-ylcarbamothioylamino)thiourea is sourced from PubChem (CID 4653012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).