1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-pyridin-3-ylthiourea

C17H17N5O3S2 — CID 25045123

IUPAC1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-pyridin-3-ylthiourea
SMILESCc1noc(NS(=O)(=O)c2ccc(NC(=S)Nc3cccnc3)cc2)c1C
InChIInChI=1S/C17H17N5O3S2/c1-11-12(2)21-25-16(11)22-27(23,24)15-7-5-13(6-8-15)19-17(26)20-14-4-3-9-18-10-14/h3-10,22H,1-2H3,(H2,19,20,26)
InChIKeyFACFCQYBEZOCPV-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.30
Rot. Bonds5

About 1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-pyridin-3-ylthiourea

1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-pyridin-3-ylthiourea (PubChem CID 25045123) has the molecular formula C17H17N5O3S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-pyridin-3-ylthiourea
PubChem CID25045123
Molecular FormulaC17H17N5O3S2
Molecular Weight403.49 g/mol
Exact Mass403.08
IUPAC Name1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-pyridin-3-ylthiourea
SMILESCc1noc(NS(=O)(=O)c2ccc(NC(=S)Nc3cccnc3)cc2)c1C
InChIInChI=1S/C17H17N5O3S2/c1-11-12(2)21-25-16(11)22-27(23,24)15-7-5-13(6-8-15)19-17(26)20-14-4-3-9-18-10-14/h3-10,22H,1-2H3,(H2,19,20,26)
InChIKeyFACFCQYBEZOCPV-UHFFFAOYSA-N
XLogP3.30
TPSA109.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(4-phenoxyphenyl)thiourea
CID 25035426
1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(4-propan-2-ylphenyl)thiourea
CID 25048651
1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-prop-2-enylthiourea
CID 4136730
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-pyridin-3-ylthiourea
CID 25041089
2-N,6-N-bis[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]pyridine-2,6-dicarboxamide
CID 4119855
1-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3-pyridin-3-ylthiourea
CID 25043088
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-hydroxybenzenesulfonamide
CID 10015852
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 1261290
ethyl N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamate
CID 841728
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-phenoxyacetamide
CID 659894
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-ethylbutanamide
CID 3456725
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-4-phenylbenzamide
CID 1107623

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-pyridin-3-ylthiourea (CID 25045123) is 1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-pyridin-3-ylthiourea is Cc1noc(NS(=O)(=O)c2ccc(NC(=S)Nc3cccnc3)cc2)c1C.
What is the InChIKey of 1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-pyridin-3-ylthiourea?
The InChIKey is FACFCQYBEZOCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S2/c1-11-12(2)21-25-16(11)22-27(23,24)15-7-5-13(6-8-15)19-17(26)20-14-4-3-9-18-10-14/h3-10,22H,1-2H3,(H2,19,20,26).
What are the key properties of 1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-pyridin-3-ylthiourea?
1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-pyridin-3-ylthiourea has a molecular weight of 403.49 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 25045123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).