1-[4-(difluoromethylsulfanyl)phenyl]-3-prop-2-enylthiourea

C11H12F2N2S2 — CID 5120011

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C11H12F2N2S2/c1-2-7-14-11(16)15-8-3-5-9(6-4-8)17-10(12)13/h2-6,10H,1,7H2,(H2,14,15,16)
InChIKeyKYXXLXRYXSKYBH-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.47
Rot. Bonds5

About 1-[4-(difluoromethylsulfanyl)phenyl]-3-prop-2-enylthiourea

1-[4-(difluoromethylsulfanyl)phenyl]-3-prop-2-enylthiourea (PubChem CID 5120011) has the molecular formula C11H12F2N2S2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-prop-2-enylthiourea
PubChem CID5120011
Molecular FormulaC11H12F2N2S2
Molecular Weight274.36 g/mol
Exact Mass274.04
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C11H12F2N2S2/c1-2-7-14-11(16)15-8-3-5-9(6-4-8)17-10(12)13/h2-6,10H,1,7H2,(H2,14,15,16)
InChIKeyKYXXLXRYXSKYBH-UHFFFAOYSA-N
XLogP3.47
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

Thiourea, N-(3-(methylthio)phenyl)-
CID 2731100
1-Butyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2356658
N-(2,4-difluorophenyl)-N'-propylthiourea
CID 2730495
1,3-Bis[4-(trifluoromethylsulfanyl)phenyl]urea
CID 2732871
N-(4-fluorophenyl)-N'-[3-(methylthio)phenyl]thiourea
CID 2731254
N-butyl-N'-(4-fluorophenyl)thiourea
CID 2803884
1-Benzyl-3-{4-[(trifluoromethyl)sulfanyl]phenyl}thiourea
CID 1231901
N-(4-(Methylthio)phenyl)thiourea
CID 1471597
1-Phenyl-3-(thiophen-2-ylmethyl)thiourea
CID 841821
1-(2,4-Difluorophenyl)-3-methylthiourea
CID 2729992
1-Butyl-3-(2-fluorophenyl)thiourea
CID 2295023
1-[4-(Difluoromethylthio)phenyl]-3-(phenylmethyl)thiourea
CID 2332818

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-prop-2-enylthiourea (CID 5120011) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-prop-2-enylthiourea?
The InChIKey is KYXXLXRYXSKYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2S2/c1-2-7-14-11(16)15-8-3-5-9(6-4-8)17-10(12)13/h2-6,10H,1,7H2,(H2,14,15,16).
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-prop-2-enylthiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-prop-2-enylthiourea has a molecular weight of 274.36 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 5120011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).