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

C11H11ClF2N2OS — CID 2170795

IUPAC1-[3-chloro-4-(difluoromethoxy)phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C11H11ClF2N2OS/c1-2-5-15-11(18)16-7-3-4-9(8(12)6-7)17-10(13)14/h2-4,6,10H,1,5H2,(H2,15,16,18)
InChIKeyUFVYLJFBEGCJRG-UHFFFAOYSA-N
MW292.74 g/mol
LogP3.41
Rot. Bonds5

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

1-[3-chloro-4-(difluoromethoxy)phenyl]-3-prop-2-enylthiourea (PubChem CID 2170795) has the molecular formula C11H11ClF2N2OS and a molecular weight of 292.74 g/mol. Its IUPAC name is 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[3-chloro-4-(difluoromethoxy)phenyl]-3-prop-2-enylthiourea
PubChem CID2170795
Molecular FormulaC11H11ClF2N2OS
Molecular Weight292.74 g/mol
Exact Mass292.02
IUPAC Name1-[3-chloro-4-(difluoromethoxy)phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C11H11ClF2N2OS/c1-2-5-15-11(18)16-7-3-4-9(8(12)6-7)17-10(13)14/h2-4,6,10H,1,5H2,(H2,15,16,18)
InChIKeyUFVYLJFBEGCJRG-UHFFFAOYSA-N
XLogP3.41
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 53.41
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

1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)thiourea
CID 17298126
1-(4-butylphenyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]thiourea
CID 2621244
1-(4-bromo-3-chlorophenyl)-3-prop-2-enylthiourea
CID 19687650
1-[2-(difluoromethoxy)-4-methylphenyl]-3-prop-2-enylthiourea
CID 2172587
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 2207233
2-chloro-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
CID 4885557
N-[3-chloro-4-(difluoromethoxy)phenyl]-2,2-difluoroacetamide
CID 113218222
1-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea
CID 8620453
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)acetamide
CID 4842173
ethyl N-[3-chloro-4-(difluoromethoxy)phenyl]carbamate
CID 60637785
1-[(3-chloro-4-methoxyphenyl)methyl]-3-prop-2-enylthiourea
CID 4601846
3-acetamido-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide
CID 16589515

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-prop-2-enylthiourea (CID 2170795) is 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-prop-2-enylthiourea?
The InChIKey is UFVYLJFBEGCJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2N2OS/c1-2-5-15-11(18)16-7-3-4-9(8(12)6-7)17-10(13)14/h2-4,6,10H,1,5H2,(H2,15,16,18).
What are the key properties of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-prop-2-enylthiourea?
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-prop-2-enylthiourea has a molecular weight of 292.74 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 2170795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).