1-(3-chloro-4-fluorophenyl)-3-[4-(tetrazol-1-yl)phenyl]thiourea

C14H10ClFN6S — CID 21008637

IUPAC1-(3-chloro-4-fluorophenyl)-3-[4-(tetrazol-1-yl)phenyl]thiourea
SMILESFc1ccc(NC(=S)Nc2ccc(-n3cnnn3)cc2)cc1Cl
InChIInChI=1S/C14H10ClFN6S/c15-12-7-10(3-6-13(12)16)19-14(23)18-9-1-4-11(5-2-9)22-8-17-20-21-22/h1-8H,(H2,18,19,23)
InChIKeyBNEZPBKWTBYOJW-UHFFFAOYSA-N
MW348.79 g/mol
LogP3.26
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-3-[4-(tetrazol-1-yl)phenyl]thiourea

1-(3-chloro-4-fluorophenyl)-3-[4-(tetrazol-1-yl)phenyl]thiourea (PubChem CID 21008637) has the molecular formula C14H10ClFN6S and a molecular weight of 348.79 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[4-(tetrazol-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[4-(tetrazol-1-yl)phenyl]thiourea
PubChem CID21008637
Molecular FormulaC14H10ClFN6S
Molecular Weight348.79 g/mol
Exact Mass348.04
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[4-(tetrazol-1-yl)phenyl]thiourea
SMILESFc1ccc(NC(=S)Nc2ccc(-n3cnnn3)cc2)cc1Cl
InChIInChI=1S/C14H10ClFN6S/c15-12-7-10(3-6-13(12)16)19-14(23)18-9-1-4-11(5-2-9)22-8-17-20-21-22/h1-8H,(H2,18,19,23)
InChIKeyBNEZPBKWTBYOJW-UHFFFAOYSA-N
XLogP3.26
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[3-(tetrazol-1-yl)phenoxy]acetamide
CID 2709063
N-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide
CID 52852200
1-(4-chloro-3-fluorophenyl)tetrazole
CID 91105491
2-(2-chloro-6-fluorophenyl)-N-[4-(tetrazol-1-yl)phenyl]acetamide
CID 2534187
5-bromo-2-chloro-N-[4-(tetrazol-1-yl)phenyl]benzamide
CID 40622208
(2R)-N-(4-chlorophenyl)-2-[4-(tetrazol-1-yl)anilino]propanamide
CID 25340645
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 7399552
1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea
CID 54581395
2,3-dichloro-N-[4-(tetrazol-1-yl)phenyl]benzamide
CID 26729277
2-(2-chlorophenyl)-N-[4-(tetrazol-1-yl)phenyl]acetamide
CID 8006243
2-fluoro-N-[4-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide
CID 61295474

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-(tetrazol-1-yl)phenyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-(tetrazol-1-yl)phenyl]thiourea (CID 21008637) is 1-(3-chloro-4-fluorophenyl)-3-[4-(tetrazol-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[4-(tetrazol-1-yl)phenyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[4-(tetrazol-1-yl)phenyl]thiourea is Fc1ccc(NC(=S)Nc2ccc(-n3cnnn3)cc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[4-(tetrazol-1-yl)phenyl]thiourea?
The InChIKey is BNEZPBKWTBYOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN6S/c15-12-7-10(3-6-13(12)16)19-14(23)18-9-1-4-11(5-2-9)22-8-17-20-21-22/h1-8H,(H2,18,19,23).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[4-(tetrazol-1-yl)phenyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[4-(tetrazol-1-yl)phenyl]thiourea has a molecular weight of 348.79 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[4-(tetrazol-1-yl)phenyl]thiourea is sourced from PubChem (CID 21008637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).