1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(2-fluorophenyl)thiourea

C16H15ClF2N2S2 — CID 100605542

IUPAC1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(2-fluorophenyl)thiourea
SMILESFc1ccccc1NC(=S)NCCSCc1c(F)cccc1Cl
InChIInChI=1S/C16H15ClF2N2S2/c17-12-4-3-6-13(18)11(12)10-23-9-8-20-16(22)21-15-7-2-1-5-14(15)19/h1-7H,8-10H2,(H2,20,21,22)
InChIKeyAHGBZCSCUGOKLT-UHFFFAOYSA-N
MW372.89 g/mol
LogP4.84
Rot. Bonds6

About 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(2-fluorophenyl)thiourea

1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(2-fluorophenyl)thiourea (PubChem CID 100605542) has the molecular formula C16H15ClF2N2S2 and a molecular weight of 372.89 g/mol. Its IUPAC name is 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(2-fluorophenyl)thiourea
PubChem CID100605542
Molecular FormulaC16H15ClF2N2S2
Molecular Weight372.89 g/mol
Exact Mass372.03
IUPAC Name1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(2-fluorophenyl)thiourea
SMILESFc1ccccc1NC(=S)NCCSCc1c(F)cccc1Cl
InChIInChI=1S/C16H15ClF2N2S2/c17-12-4-3-6-13(18)11(12)10-23-9-8-20-16(22)21-15-7-2-1-5-14(15)19/h1-7H,8-10H2,(H2,20,21,22)
InChIKeyAHGBZCSCUGOKLT-UHFFFAOYSA-N
XLogP4.84
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.89
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(2-fluorophenyl)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

methyl 3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]-2-methylbenzoate
CID 100605757
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-phenylacetamide
CID 3486493
1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100606046
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluorophenyl)acetamide
CID 100635401
1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-pyridin-4-ylthiourea
CID 100605201
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
CID 100610014
1-(2-benzylsulfanylethyl)-3-(2,6-difluorophenyl)thiourea
CID 100585640
1-(2-chlorophenyl)-3-[3-[(4-chlorophenyl)methylsulfanyl]propyl]thiourea
CID 100696342
1-(2,3-dichlorophenyl)-3-(2-fluorophenyl)thiourea
CID 4841872
1-(2-benzylsulfanylethyl)-3-(2-chloro-3-methylphenyl)thiourea
CID 100569489
1-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(2,4-difluorophenyl)thiourea
CID 100588677
methyl 3-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate
CID 100604662

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(2-fluorophenyl)thiourea (CID 100605542) is 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(2-fluorophenyl)thiourea is Fc1ccccc1NC(=S)NCCSCc1c(F)cccc1Cl.
What is the InChIKey of 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(2-fluorophenyl)thiourea?
The InChIKey is AHGBZCSCUGOKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2N2S2/c17-12-4-3-6-13(18)11(12)10-23-9-8-20-16(22)21-15-7-2-1-5-14(15)19/h1-7H,8-10H2,(H2,20,21,22).
What are the key properties of 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(2-fluorophenyl)thiourea?
1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(2-fluorophenyl)thiourea has a molecular weight of 372.89 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 100605542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).