1-cyclohexyl-3-(3,4-dichlorophenyl)-1-prop-2-enylthiourea

C16H20Cl2N2S — CID 3820708

IUPAC1-cyclohexyl-3-(3,4-dichlorophenyl)-1-prop-2-enylthiourea
SMILESC=CCN(C(=S)Nc1ccc(Cl)c(Cl)c1)C1CCCCC1
InChIInChI=1S/C16H20Cl2N2S/c1-2-10-20(13-6-4-3-5-7-13)16(21)19-12-8-9-14(17)15(18)11-12/h2,8-9,11,13H,1,3-7,10H2,(H,19,21)
InChIKeyQNSGNZPBEWSMPG-UHFFFAOYSA-N
MW343.32 g/mol
LogP5.51
Rot. Bonds4

About 1-cyclohexyl-3-(3,4-dichlorophenyl)-1-prop-2-enylthiourea

1-cyclohexyl-3-(3,4-dichlorophenyl)-1-prop-2-enylthiourea (PubChem CID 3820708) has the molecular formula C16H20Cl2N2S and a molecular weight of 343.32 g/mol. Its IUPAC name is 1-cyclohexyl-3-(3,4-dichlorophenyl)-1-prop-2-enylthiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(3,4-dichlorophenyl)-1-prop-2-enylthiourea
PubChem CID3820708
Molecular FormulaC16H20Cl2N2S
Molecular Weight343.32 g/mol
Exact Mass342.07
IUPAC Name1-cyclohexyl-3-(3,4-dichlorophenyl)-1-prop-2-enylthiourea
SMILESC=CCN(C(=S)Nc1ccc(Cl)c(Cl)c1)C1CCCCC1
InChIInChI=1S/C16H20Cl2N2S/c1-2-10-20(13-6-4-3-5-7-13)16(21)19-12-8-9-14(17)15(18)11-12/h2,8-9,11,13H,1,3-7,10H2,(H,19,21)
InChIKeyQNSGNZPBEWSMPG-UHFFFAOYSA-N
XLogP5.51
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.32
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-3-methylphenyl)-1-cyclohexyl-1-prop-2-enylthiourea
CID 4985455
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclohexyl-1-prop-2-enylurea
CID 3790430
3-(3-chloro-4-methylphenyl)-1-cyclohexyl-1-ethylthiourea
CID 7972663
2-chloro-N-[cyclohexyl(prop-2-enyl)carbamothioyl]benzamide
CID 3809645
1-cyclohexyl-3-(2,3-dichlorophenyl)-1-prop-2-enylurea
CID 3833190
1-cyclohexyl-3-[4-(dimethylamino)phenyl]-1-prop-2-enylurea
CID 3853475
3-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclopentyl-1-(furan-2-ylmethyl)thiourea
CID 3284754
1,1,2-trichloroethyl N-[2-(3,4-dichloroanilino)cyclopentyl]-N-prop-2-enylcarbamate;hydrochloride
CID 88799513
(2R,6R)-N-(3,4-dichlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 40642543
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
3-(3,4-dichlorophenyl)-1-phenyl-1-prop-2-enylurea
CID 20787917
1-(cyclohexylmethyl)-3-(3,4-dichlorophenyl)urea
CID 5235617

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(3,4-dichlorophenyl)-1-prop-2-enylthiourea?
The IUPAC name of 1-cyclohexyl-3-(3,4-dichlorophenyl)-1-prop-2-enylthiourea (CID 3820708) is 1-cyclohexyl-3-(3,4-dichlorophenyl)-1-prop-2-enylthiourea.
What is the SMILES notation for 1-cyclohexyl-3-(3,4-dichlorophenyl)-1-prop-2-enylthiourea?
The canonical SMILES for 1-cyclohexyl-3-(3,4-dichlorophenyl)-1-prop-2-enylthiourea is C=CCN(C(=S)Nc1ccc(Cl)c(Cl)c1)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(3,4-dichlorophenyl)-1-prop-2-enylthiourea?
The InChIKey is QNSGNZPBEWSMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2S/c1-2-10-20(13-6-4-3-5-7-13)16(21)19-12-8-9-14(17)15(18)11-12/h2,8-9,11,13H,1,3-7,10H2,(H,19,21).
What are the key properties of 1-cyclohexyl-3-(3,4-dichlorophenyl)-1-prop-2-enylthiourea?
1-cyclohexyl-3-(3,4-dichlorophenyl)-1-prop-2-enylthiourea has a molecular weight of 343.32 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(3,4-dichlorophenyl)-1-prop-2-enylthiourea is sourced from PubChem (CID 3820708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).