1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chloro-4-fluorophenyl)thiourea

C20H13ClFN3S2 — CID 21008643

IUPAC1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chloro-4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1Cl
InChIInChI=1S/C20H13ClFN3S2/c21-15-11-14(9-10-16(15)22)24-20(26)23-13-7-5-12(6-8-13)19-25-17-3-1-2-4-18(17)27-19/h1-11H,(H2,23,24,26)
InChIKeyKZPNBQBIGBGHLV-UHFFFAOYSA-N
MW413.93 g/mol
LogP6.56
Rot. Bonds3

About 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chloro-4-fluorophenyl)thiourea

1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chloro-4-fluorophenyl)thiourea (PubChem CID 21008643) has the molecular formula C20H13ClFN3S2 and a molecular weight of 413.93 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chloro-4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chloro-4-fluorophenyl)thiourea
PubChem CID21008643
Molecular FormulaC20H13ClFN3S2
Molecular Weight413.93 g/mol
Exact Mass413.02
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chloro-4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1Cl
InChIInChI=1S/C20H13ClFN3S2/c21-15-11-14(9-10-16(15)22)24-20(26)23-13-7-5-12(6-8-13)19-25-17-3-1-2-4-18(17)27-19/h1-11H,(H2,23,24,26)
InChIKeyKZPNBQBIGBGHLV-UHFFFAOYSA-N
XLogP6.56
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.93
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(3-chloro-4-fluorophenyl)acetamide
CID 7919354
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-chlorobenzamide
CID 2268428
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea
CID 46381124
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2,4-dichlorophenyl)urea
CID 2738352
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide
CID 22781433
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 23099305
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
CID 885171
1-(3-chloro-4-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)thiourea
CID 21008676
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-phenylacetamide
CID 1344774
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,4-difluorobenzamide
CID 26173797
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-5-iodobenzamide
CID 2277461
1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2,5-difluorophenyl)urea
CID 46381187

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chloro-4-fluorophenyl)thiourea?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chloro-4-fluorophenyl)thiourea (CID 21008643) is 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chloro-4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chloro-4-fluorophenyl)thiourea?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chloro-4-fluorophenyl)thiourea is Fc1ccc(NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1Cl.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chloro-4-fluorophenyl)thiourea?
The InChIKey is KZPNBQBIGBGHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN3S2/c21-15-11-14(9-10-16(15)22)24-20(26)23-13-7-5-12(6-8-13)19-25-17-3-1-2-4-18(17)27-19/h1-11H,(H2,23,24,26).
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chloro-4-fluorophenyl)thiourea?
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chloro-4-fluorophenyl)thiourea has a molecular weight of 413.93 g/mol, XLogP of 6.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chloro-4-fluorophenyl)thiourea is sourced from PubChem (CID 21008643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).