1-(3-methanethioylimino-2-methyl-1-phenylbutyl)-3-[(4-methyl-1,3-thiazol-5-yl)-phenylmethyl]urea

C24H26N4OS2 — CID 123497304

IUPAC1-(3-methanethioylimino-2-methyl-1-phenylbutyl)-3-[(4-methyl-1,3-thiazol-5-yl)-phenylmethyl]urea
SMILESC/C(=N\C=S)C(C)C(NC(=O)NC(c1ccccc1)c1scnc1C)c1ccccc1
InChIInChI=1S/C24H26N4OS2/c1-16(17(2)25-14-30)21(19-10-6-4-7-11-19)27-24(29)28-22(20-12-8-5-9-13-20)23-18(3)26-15-31-23/h4-16,21-22H,1-3H3,(H2,27,28,29)/b25-17+
InChIKeyCRRGMHGYLLCQBW-KOEQRZSOSA-N
MW450.63 g/mol
LogP5.64
Rot. Bonds8

About 1-(3-methanethioylimino-2-methyl-1-phenylbutyl)-3-[(4-methyl-1,3-thiazol-5-yl)-phenylmethyl]urea

1-(3-methanethioylimino-2-methyl-1-phenylbutyl)-3-[(4-methyl-1,3-thiazol-5-yl)-phenylmethyl]urea (PubChem CID 123497304) has the molecular formula C24H26N4OS2 and a molecular weight of 450.63 g/mol. Its IUPAC name is 1-(3-methanethioylimino-2-methyl-1-phenylbutyl)-3-[(4-methyl-1,3-thiazol-5-yl)-phenylmethyl]urea.

Molecular Properties

Compound Name1-(3-methanethioylimino-2-methyl-1-phenylbutyl)-3-[(4-methyl-1,3-thiazol-5-yl)-phenylmethyl]urea
PubChem CID123497304
Molecular FormulaC24H26N4OS2
Molecular Weight450.63 g/mol
Exact Mass450.15
IUPAC Name1-(3-methanethioylimino-2-methyl-1-phenylbutyl)-3-[(4-methyl-1,3-thiazol-5-yl)-phenylmethyl]urea
SMILESC/C(=N\C=S)C(C)C(NC(=O)NC(c1ccccc1)c1scnc1C)c1ccccc1
InChIInChI=1S/C24H26N4OS2/c1-16(17(2)25-14-30)21(19-10-6-4-7-11-19)27-24(29)28-22(20-12-8-5-9-13-20)23-18(3)26-15-31-23/h4-16,21-22H,1-3H3,(H2,27,28,29)/b25-17+
InChIKeyCRRGMHGYLLCQBW-KOEQRZSOSA-N
XLogP5.64
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methanethioylimino-2-methyl-1-phenylbutyl)-3-[(4-methyl-1,3-thiazol-5-yl)-phenylmethyl]urea?
The IUPAC name of 1-(3-methanethioylimino-2-methyl-1-phenylbutyl)-3-[(4-methyl-1,3-thiazol-5-yl)-phenylmethyl]urea (CID 123497304) is 1-(3-methanethioylimino-2-methyl-1-phenylbutyl)-3-[(4-methyl-1,3-thiazol-5-yl)-phenylmethyl]urea.
What is the SMILES notation for 1-(3-methanethioylimino-2-methyl-1-phenylbutyl)-3-[(4-methyl-1,3-thiazol-5-yl)-phenylmethyl]urea?
The canonical SMILES for 1-(3-methanethioylimino-2-methyl-1-phenylbutyl)-3-[(4-methyl-1,3-thiazol-5-yl)-phenylmethyl]urea is C/C(=N\C=S)C(C)C(NC(=O)NC(c1ccccc1)c1scnc1C)c1ccccc1.
What is the InChIKey of 1-(3-methanethioylimino-2-methyl-1-phenylbutyl)-3-[(4-methyl-1,3-thiazol-5-yl)-phenylmethyl]urea?
The InChIKey is CRRGMHGYLLCQBW-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H26N4OS2/c1-16(17(2)25-14-30)21(19-10-6-4-7-11-19)27-24(29)28-22(20-12-8-5-9-13-20)23-18(3)26-15-31-23/h4-16,21-22H,1-3H3,(H2,27,28,29)/b25-17+.
What are the key properties of 1-(3-methanethioylimino-2-methyl-1-phenylbutyl)-3-[(4-methyl-1,3-thiazol-5-yl)-phenylmethyl]urea?
1-(3-methanethioylimino-2-methyl-1-phenylbutyl)-3-[(4-methyl-1,3-thiazol-5-yl)-phenylmethyl]urea has a molecular weight of 450.63 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methanethioylimino-2-methyl-1-phenylbutyl)-3-[(4-methyl-1,3-thiazol-5-yl)-phenylmethyl]urea is sourced from PubChem (CID 123497304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).