1-(4-butylphenyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]thiourea

C18H19ClF2N2OS — CID 2621244

IUPAC1-(4-butylphenyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]thiourea
SMILESCCCCc1ccc(NC(=S)Nc2ccc(OC(F)F)c(Cl)c2)cc1
InChIInChI=1S/C18H19ClF2N2OS/c1-2-3-4-12-5-7-13(8-6-12)22-18(25)23-14-9-10-16(15(19)11-14)24-17(20)21/h5-11,17H,2-4H2,1H3,(H2,22,23,25)
InChIKeyIHEBPYZKASYIJU-UHFFFAOYSA-N
MW384.88 g/mol
LogP6.09
Rot. Bonds7

About 1-(4-butylphenyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]thiourea

1-(4-butylphenyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]thiourea (PubChem CID 2621244) has the molecular formula C18H19ClF2N2OS and a molecular weight of 384.88 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]thiourea
PubChem CID2621244
Molecular FormulaC18H19ClF2N2OS
Molecular Weight384.88 g/mol
Exact Mass384.09
IUPAC Name1-(4-butylphenyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]thiourea
SMILESCCCCc1ccc(NC(=S)Nc2ccc(OC(F)F)c(Cl)c2)cc1
InChIInChI=1S/C18H19ClF2N2OS/c1-2-3-4-12-5-7-13(8-6-12)22-18(25)23-14-9-10-16(15(19)11-14)24-17(20)21/h5-11,17H,2-4H2,1H3,(H2,22,23,25)
InChIKeyIHEBPYZKASYIJU-UHFFFAOYSA-N
XLogP6.09
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.88
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-butylphenyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)thiourea
CID 17298126
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-prop-2-enylthiourea
CID 2170795
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 2207233
(2S)-2-amino-N-[3-chloro-4-(difluoromethoxy)phenyl]hexanamide
CID 103830934
3-chloro-4-(difluoromethoxy)-N-hexylaniline
CID 28877779
1-(4-butylphenyl)-3-(3,5-difluorophenyl)thiourea
CID 53488849
ethyl N-[3-chloro-4-(difluoromethoxy)phenyl]carbamate
CID 60637785
N-[4-[(4-butan-2-yloxy-3-chlorophenyl)carbamothioylamino]phenyl]acetamide
CID 15954864
(2S)-2-amino-N-[3-chloro-4-(difluoromethoxy)phenyl]pentanamide
CID 107569326
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)acetamide
CID 4842173
methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 2211597
2-chloro-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
CID 4885557

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-(4-butylphenyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]thiourea (CID 2621244) is 1-(4-butylphenyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-(4-butylphenyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-(4-butylphenyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]thiourea is CCCCc1ccc(NC(=S)Nc2ccc(OC(F)F)c(Cl)c2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]thiourea?
The InChIKey is IHEBPYZKASYIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N2OS/c1-2-3-4-12-5-7-13(8-6-12)22-18(25)23-14-9-10-16(15(19)11-14)24-17(20)21/h5-11,17H,2-4H2,1H3,(H2,22,23,25).
What are the key properties of 1-(4-butylphenyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]thiourea?
1-(4-butylphenyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]thiourea has a molecular weight of 384.88 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 2621244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).