1-(2,3-dichlorophenyl)-3-[(2-fluoro-4-pyridinyl)methyl]-1-sulfanylurea

C13H10Cl2FN3OS — CID 87505899

IUPAC1-(2,3-dichlorophenyl)-3-[(2-fluoro-4-pyridinyl)methyl]-1-sulfanylurea
SMILESO=C(NCc1ccnc(F)c1)N(S)c1cccc(Cl)c1Cl
InChIInChI=1S/C13H10Cl2FN3OS/c14-9-2-1-3-10(12(9)15)19(21)13(20)18-7-8-4-5-17-11(16)6-8/h1-6,21H,7H2,(H,18,20)
InChIKeyVTCQKRVRNUMHIY-UHFFFAOYSA-N
MW346.21 g/mol
LogP4.09
Rot. Bonds3

About 1-(2,3-dichlorophenyl)-3-[(2-fluoro-4-pyridinyl)methyl]-1-sulfanylurea

1-(2,3-dichlorophenyl)-3-[(2-fluoro-4-pyridinyl)methyl]-1-sulfanylurea (PubChem CID 87505899) has the molecular formula C13H10Cl2FN3OS and a molecular weight of 346.21 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-[(2-fluoro-4-pyridinyl)methyl]-1-sulfanylurea.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-[(2-fluoro-4-pyridinyl)methyl]-1-sulfanylurea
PubChem CID87505899
Molecular FormulaC13H10Cl2FN3OS
Molecular Weight346.21 g/mol
Exact Mass344.99
IUPAC Name1-(2,3-dichlorophenyl)-3-[(2-fluoro-4-pyridinyl)methyl]-1-sulfanylurea
SMILESO=C(NCc1ccnc(F)c1)N(S)c1cccc(Cl)c1Cl
InChIInChI=1S/C13H10Cl2FN3OS/c14-9-2-1-3-10(12(9)15)19(21)13(20)18-7-8-4-5-17-11(16)6-8/h1-6,21H,7H2,(H,18,20)
InChIKeyVTCQKRVRNUMHIY-UHFFFAOYSA-N
XLogP4.09
TPSA45.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxyphenyl)-3-(pyridin-4-ylmethyl)-1-sulfanylurea
CID 56995239
N-[(3-chloro-4-fluorophenyl)methyl]-2-fluoropyridine-4-carboxamide
CID 62537287
1-(3,5-dichloro-2-hydroxyphenyl)-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 87655866
2-(2,6-dichlorophenyl)-N-[(2-methoxy-4-pyridinyl)methyl]acetamide
CID 18167318
2-fluoro-N-[(3-nitrophenyl)methyl]pyridine-4-carboxamide
CID 62308259
2,3-dichloro-N-[(3-chlorophenyl)methyl]benzamide
CID 17071308
3-[(3-chlorophenyl)methyl]-1,1-bis(2-hydroxyethyl)urea
CID 108898653
3-(N-acetyl-2,3-dichloroanilino)-N-(pyridin-3-ylmethyl)propanamide
CID 113134300
2-(2,3-dichloroanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109305735
3-[(2-ethoxy-4-pyridinyl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 78889802
1-(3-fluoro-2-hydroxyphenyl)-3-[(2-methylphenyl)methyl]-1-sulfanylurea
CID 87655528
2-(2-chloro-6-fluorophenyl)-N-[(2-thiophen-3-yl-4-pyridinyl)methyl]acetamide
CID 91625659

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-[(2-fluoro-4-pyridinyl)methyl]-1-sulfanylurea?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-[(2-fluoro-4-pyridinyl)methyl]-1-sulfanylurea (CID 87505899) is 1-(2,3-dichlorophenyl)-3-[(2-fluoro-4-pyridinyl)methyl]-1-sulfanylurea.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-[(2-fluoro-4-pyridinyl)methyl]-1-sulfanylurea?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-[(2-fluoro-4-pyridinyl)methyl]-1-sulfanylurea is O=C(NCc1ccnc(F)c1)N(S)c1cccc(Cl)c1Cl.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-[(2-fluoro-4-pyridinyl)methyl]-1-sulfanylurea?
The InChIKey is VTCQKRVRNUMHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2FN3OS/c14-9-2-1-3-10(12(9)15)19(21)13(20)18-7-8-4-5-17-11(16)6-8/h1-6,21H,7H2,(H,18,20).
What are the key properties of 1-(2,3-dichlorophenyl)-3-[(2-fluoro-4-pyridinyl)methyl]-1-sulfanylurea?
1-(2,3-dichlorophenyl)-3-[(2-fluoro-4-pyridinyl)methyl]-1-sulfanylurea has a molecular weight of 346.21 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-[(2-fluoro-4-pyridinyl)methyl]-1-sulfanylurea is sourced from PubChem (CID 87505899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).