1-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)thiourea

C13H16ClFN2OS — CID 8669353

IUPAC1-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)thiourea
SMILESOC1CCC(NC(=S)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C13H16ClFN2OS/c14-11-7-9(3-6-12(11)15)17-13(19)16-8-1-4-10(18)5-2-8/h3,6-8,10,18H,1-2,4-5H2,(H2,16,17,19)
InChIKeyMQSFHEWKWOPGNM-UHFFFAOYSA-N
MW302.80 g/mol
LogP3.07
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)thiourea

1-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)thiourea (PubChem CID 8669353) has the molecular formula C13H16ClFN2OS and a molecular weight of 302.80 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)thiourea
PubChem CID8669353
Molecular FormulaC13H16ClFN2OS
Molecular Weight302.80 g/mol
Exact Mass302.07
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)thiourea
SMILESOC1CCC(NC(=S)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C13H16ClFN2OS/c14-11-7-9(3-6-12(11)15)17-13(19)16-8-1-4-10(18)5-2-8/h3,6-8,10,18H,1-2,4-5H2,(H2,16,17,19)
InChIKeyMQSFHEWKWOPGNM-UHFFFAOYSA-N
XLogP3.07
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea
CID 2105676
1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea
CID 8669396
1-(2,4-dichlorophenyl)-3-(4-hydroxycyclohexyl)thiourea
CID 27024560
1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea
CID 115577568
1-(3-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8625546
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 92511695
1-(3-chloro-4-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 3495609
1-(4-hydroxycyclohexyl)-3-(4-propan-2-ylphenyl)thiourea
CID 8627679
1-(4-hydroxycyclohexyl)-3-(2,4,6-trifluorophenyl)thiourea
CID 157169520
1-(3-chloro-4-hydroxyphenyl)-3-cyclohexylthiourea
CID 87655575
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea
CID 100601519

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)thiourea (CID 8669353) is 1-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)thiourea is OC1CCC(NC(=S)Nc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)thiourea?
The InChIKey is MQSFHEWKWOPGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2OS/c14-11-7-9(3-6-12(11)15)17-13(19)16-8-1-4-10(18)5-2-8/h3,6-8,10,18H,1-2,4-5H2,(H2,16,17,19).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)thiourea?
1-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)thiourea has a molecular weight of 302.80 g/mol, XLogP of 3.07, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)thiourea is sourced from PubChem (CID 8669353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).