4-[C-methyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenol

C18H17N3OS — CID 4232846

IUPAC4-[C-methyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenol
SMILESCC(=NNc1nc(-c2ccc(C)cc2)cs1)c1ccc(O)cc1
InChIInChI=1S/C18H17N3OS/c1-12-3-5-15(6-4-12)17-11-23-18(19-17)21-20-13(2)14-7-9-16(22)10-8-14/h3-11,22H,1-2H3,(H,19,21)
InChIKeyCTGQVQDKNZYGGO-UHFFFAOYSA-N
MW323.42 g/mol
LogP4.66
Rot. Bonds4

About 4-[C-methyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenol

4-[C-methyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenol (PubChem CID 4232846) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is 4-[C-methyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenol.

Molecular Properties

Compound Name4-[C-methyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenol
PubChem CID4232846
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name4-[C-methyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenol
SMILESCC(=NNc1nc(-c2ccc(C)cc2)cs1)c1ccc(O)cc1
InChIInChI=1S/C18H17N3OS/c1-12-3-5-15(6-4-12)17-11-23-18(19-17)21-20-13(2)14-7-9-16(22)10-8-14/h3-11,22H,1-2H3,(H,19,21)
InChIKeyCTGQVQDKNZYGGO-UHFFFAOYSA-N
XLogP4.66
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylphenyl)-N-[(E)-1-(4-methylphenyl)ethylideneamino]-1,3-thiazol-2-amine
CID 5333462
N-[(E)-1-(4-methylphenyl)ethylideneamino]-4-[4-[2-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]phenyl]-1,3-thiazol-2-amine
CID 139236117
4-(4-bromophenyl)-N-[(E)-1-(4-methylphenyl)ethylideneamino]-1,3-thiazol-2-amine;hydrobromide
CID 90484377
4-[2-[(2E)-2-[1-(3,4-dichlorophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol
CID 171978845
N-[(E)-1-(4-ethoxyphenyl)ethylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 23102412
4-(4-methylphenyl)-N-[(Z)-1-(4-phenylmethoxyphenyl)ethylideneamino]-1,3-thiazol-2-amine
CID 17368289
4-[2-[(2E)-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol;hydrobromide
CID 172885906
N-[(E)-1-(4-tert-butylphenyl)ethylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine
CID 6161650
N-[1-(4-chlorophenyl)ethylideneamino]-4-(4-ethylphenyl)-1,3-thiazol-2-amine
CID 3136078
4-(4-bromophenyl)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-thiazol-2-amine;hydrobromide
CID 90484602
4-[2-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]benzonitrile
CID 71540248
4-naphthalen-2-yl-N-[(E)-1-phenylethylideneamino]-1,3-thiazol-2-amine
CID 90665494

Frequently Asked Questions

What is the IUPAC name of 4-[C-methyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenol?
The IUPAC name of 4-[C-methyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenol (CID 4232846) is 4-[C-methyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenol.
What is the SMILES notation for 4-[C-methyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenol?
The canonical SMILES for 4-[C-methyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenol is CC(=NNc1nc(-c2ccc(C)cc2)cs1)c1ccc(O)cc1.
What is the InChIKey of 4-[C-methyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenol?
The InChIKey is CTGQVQDKNZYGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-12-3-5-15(6-4-12)17-11-23-18(19-17)21-20-13(2)14-7-9-16(22)10-8-14/h3-11,22H,1-2H3,(H,19,21).
What are the key properties of 4-[C-methyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenol?
4-[C-methyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenol has a molecular weight of 323.42 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-methyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenol is sourced from PubChem (CID 4232846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).