1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]urea

C18H19ClN6OS — CID 144932453

IUPAC1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]urea
SMILESCc1cccc(N(N)C(=O)NN)c1CSc1ccn(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H19ClN6OS/c1-12-3-2-4-16(25(21)18(26)22-20)15(12)11-27-17-9-10-24(23-17)14-7-5-13(19)6-8-14/h2-10H,11,20-21H2,1H3,(H,22,26)
InChIKeyIKORZWWIHRORPL-UHFFFAOYSA-N
MW402.91 g/mol
LogP3.39
Rot. Bonds5

About 1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]urea

1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]urea (PubChem CID 144932453) has the molecular formula C18H19ClN6OS and a molecular weight of 402.91 g/mol. Its IUPAC name is 1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]urea
PubChem CID144932453
Molecular FormulaC18H19ClN6OS
Molecular Weight402.91 g/mol
Exact Mass402.10
IUPAC Name1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]urea
SMILESCc1cccc(N(N)C(=O)NN)c1CSc1ccn(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H19ClN6OS/c1-12-3-2-4-16(25(21)18(26)22-20)15(12)11-27-17-9-10-24(23-17)14-7-5-13(19)6-8-14/h2-10H,11,20-21H2,1H3,(H,22,26)
InChIKeyIKORZWWIHRORPL-UHFFFAOYSA-N
XLogP3.39
TPSA102.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-diamino-1-[2-[[4-(3,5-dimethylpyrazol-1-yl)-2,5-dimethylphenyl]sulfanylmethyl]-3-methylphenyl]urea
CID 144933228
1,3-diamino-1-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea
CID 144783523
1,3-diamino-1-[2-[[1-(4-bromophenyl)pyrazol-3-yl]oxymethyl]-3-chlorophenyl]urea
CID 155217756
1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-methylphenyl]-1-methylhydrazine
CID 155217844
1,3-diamino-1-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenyl)sulfanylmethyl]phenyl]urea
CID 126517247
1,3-diamino-1-[3-methyl-2-[(3-methylpyrazin-2-yl)oxymethyl]phenyl]urea;ethane
CID 144784494
1,3-diamino-1-[3-chloro-2-[(3-chloro-1H-pyrazol-5-yl)methylsulfanyl]phenyl]urea
CID 144838541
1,3-diamino-1-[2-[[3-(3-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]urea
CID 146633001
1,3-diamino-1-[2-[[6-(4-formylphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea
CID 146633063
1,3-diamino-1-[3-methyl-2-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxymethyl]phenyl]urea
CID 144739209
1,3-diamino-1-[2-[[4-(3-fluoro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]urea
CID 144772910
1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-ethenylphenyl]-1-methylhydrazine
CID 155217759

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]urea?
The IUPAC name of 1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]urea (CID 144932453) is 1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]urea?
The canonical SMILES for 1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]urea is Cc1cccc(N(N)C(=O)NN)c1CSc1ccn(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]urea?
The InChIKey is IKORZWWIHRORPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6OS/c1-12-3-2-4-16(25(21)18(26)22-20)15(12)11-27-17-9-10-24(23-17)14-7-5-13(19)6-8-14/h2-10H,11,20-21H2,1H3,(H,22,26).
What are the key properties of 1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]urea?
1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]urea has a molecular weight of 402.91 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]urea is sourced from PubChem (CID 144932453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).