1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea

C19H20N6O2S — CID 44533693

IUPAC1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2cccc(-c3csc(N=C(N)N)n3)c2)cc1
InChIInChI=1S/C19H20N6O2S/c1-27-15-7-5-12(6-8-15)10-22-18(26)23-14-4-2-3-13(9-14)16-11-28-19(24-16)25-17(20)21/h2-9,11H,10H2,1H3,(H2,22,23,26)(H4,20,21,24,25)
InChIKeyLZTZGBHPIYQVGC-UHFFFAOYSA-N
MW396.48 g/mol
LogP3.05
Rot. Bonds6

About 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea

1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea (PubChem CID 44533693) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea
PubChem CID44533693
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC Name1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2cccc(-c3csc(N=C(N)N)n3)c2)cc1
InChIInChI=1S/C19H20N6O2S/c1-27-15-7-5-12(6-8-15)10-22-18(26)23-14-4-2-3-13(9-14)16-11-28-19(24-16)25-17(20)21/h2-9,11H,10H2,1H3,(H2,22,23,26)(H4,20,21,24,25)
InChIKeyLZTZGBHPIYQVGC-UHFFFAOYSA-N
XLogP3.05
TPSA127.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea (CID 44533693) is 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea is COc1ccc(CNC(=O)Nc2cccc(-c3csc(N=C(N)N)n3)c2)cc1.
What is the InChIKey of 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea?
The InChIKey is LZTZGBHPIYQVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-27-15-7-5-12(6-8-15)10-22-18(26)23-14-4-2-3-13(9-14)16-11-28-19(24-16)25-17(20)21/h2-9,11H,10H2,1H3,(H2,22,23,26)(H4,20,21,24,25).
What are the key properties of 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea?
1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea has a molecular weight of 396.48 g/mol, XLogP of 3.05, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 44533693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).