1-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylthiourea

C17H14N4O2S2 — CID 23933123

IUPAC1-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylthiourea
SMILESO=[N+]([O-])c1cccc(Cc2cnc(NC(=S)Nc3ccccc3)s2)c1
InChIInChI=1S/C17H14N4O2S2/c22-21(23)14-8-4-5-12(9-14)10-15-11-18-17(25-15)20-16(24)19-13-6-2-1-3-7-13/h1-9,11H,10H2,(H2,18,19,20,24)
InChIKeyXVWFVPYNTXXULJ-UHFFFAOYSA-N
MW370.46 g/mol
LogP4.45
Rot. Bonds5

About 1-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylthiourea

1-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylthiourea (PubChem CID 23933123) has the molecular formula C17H14N4O2S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 1-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylthiourea
PubChem CID23933123
Molecular FormulaC17H14N4O2S2
Molecular Weight370.46 g/mol
Exact Mass370.06
IUPAC Name1-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylthiourea
SMILESO=[N+]([O-])c1cccc(Cc2cnc(NC(=S)Nc3ccccc3)s2)c1
InChIInChI=1S/C17H14N4O2S2/c22-21(23)14-8-4-5-12(9-14)10-15-11-18-17(25-15)20-16(24)19-13-6-2-1-3-7-13/h1-9,11H,10H2,(H2,18,19,20,24)
InChIKeyXVWFVPYNTXXULJ-UHFFFAOYSA-N
XLogP4.45
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(5-benzyl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 723009
N-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide
CID 4007991
(E)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 7535975
1-(5-nitro-1,3-thiazol-2-yl)-3-phenylthiourea;1-(5-nitro-1,3-thiazol-2-yl)-3-phenylurea
CID 165060570
1-(5-nitropyrimidin-2-yl)-3-phenylthiourea
CID 171396621
N-(5-benzyl-1,3-thiazol-2-yl)-2-(2-nitrophenyl)acetamide
CID 37035145
1-(3-nitrophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 971078
N-[2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 37149125
1-[(4-nitrophenyl)methyl]-3-phenylthiourea
CID 135077106
N-[1-[(5-benzyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide
CID 112767234
N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 1113549
3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 884662

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylthiourea?
The IUPAC name of 1-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylthiourea (CID 23933123) is 1-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylthiourea?
The canonical SMILES for 1-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylthiourea is O=[N+]([O-])c1cccc(Cc2cnc(NC(=S)Nc3ccccc3)s2)c1.
What is the InChIKey of 1-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylthiourea?
The InChIKey is XVWFVPYNTXXULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S2/c22-21(23)14-8-4-5-12(9-14)10-15-11-18-17(25-15)20-16(24)19-13-6-2-1-3-7-13/h1-9,11H,10H2,(H2,18,19,20,24).
What are the key properties of 1-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylthiourea?
1-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylthiourea has a molecular weight of 370.46 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylthiourea is sourced from PubChem (CID 23933123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).