1-[(6-methoxy-5-nitropyridine-3-carbonyl)amino]-3-phenylthiourea

C14H13N5O4S — CID 5146972

IUPAC1-[(6-methoxy-5-nitropyridine-3-carbonyl)amino]-3-phenylthiourea
SMILESCOc1ncc(C(=O)NNC(=S)Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N5O4S/c1-23-13-11(19(21)22)7-9(8-15-13)12(20)17-18-14(24)16-10-5-3-2-4-6-10/h2-8H,1H3,(H,17,20)(H2,16,18,24)
InChIKeyPXTCUGOVIRPIHW-UHFFFAOYSA-N
MW347.36 g/mol
LogP1.63
Rot. Bonds4

About 1-[(6-methoxy-5-nitropyridine-3-carbonyl)amino]-3-phenylthiourea

1-[(6-methoxy-5-nitropyridine-3-carbonyl)amino]-3-phenylthiourea (PubChem CID 5146972) has the molecular formula C14H13N5O4S and a molecular weight of 347.36 g/mol. Its IUPAC name is 1-[(6-methoxy-5-nitropyridine-3-carbonyl)amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(6-methoxy-5-nitropyridine-3-carbonyl)amino]-3-phenylthiourea
PubChem CID5146972
Molecular FormulaC14H13N5O4S
Molecular Weight347.36 g/mol
Exact Mass347.07
IUPAC Name1-[(6-methoxy-5-nitropyridine-3-carbonyl)amino]-3-phenylthiourea
SMILESCOc1ncc(C(=O)NNC(=S)Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N5O4S/c1-23-13-11(19(21)22)7-9(8-15-13)12(20)17-18-14(24)16-10-5-3-2-4-6-10/h2-8H,1H3,(H,17,20)(H2,16,18,24)
InChIKeyPXTCUGOVIRPIHW-UHFFFAOYSA-N
XLogP1.63
TPSA118.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

Analyze 1-[(6-methoxy-5-nitropyridine-3-carbonyl)amino]-3-phenylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methoxy-5-nitropyridine-3-carboxylic acid
CID 79001953
methyl 6-methoxy-5-nitropyridine-3-carboxylate
CID 2746880
3,4-dimethoxy-5-nitro-N-phenylbenzamide
CID 19743065
N'-benzoyl-4-methoxy-3-nitrobenzohydrazide
CID 4570893
N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide
CID 910312
1-(3-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea
CID 86572691
1-(4-fluorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea
CID 9469568
1-(4-chlorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea
CID 9469143
4-chloro-3-nitro-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 5209056
1-[(3-methyl-4-nitrobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea
CID 8001046
1-(3,5-dimethoxyphenyl)-3-[[2-(2-nitrophenyl)acetyl]amino]thiourea
CID 2210483
(6-methoxy-5-nitro-3-pyridinyl)hydrazine
CID 169171499

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxy-5-nitropyridine-3-carbonyl)amino]-3-phenylthiourea?
The IUPAC name of 1-[(6-methoxy-5-nitropyridine-3-carbonyl)amino]-3-phenylthiourea (CID 5146972) is 1-[(6-methoxy-5-nitropyridine-3-carbonyl)amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(6-methoxy-5-nitropyridine-3-carbonyl)amino]-3-phenylthiourea?
The canonical SMILES for 1-[(6-methoxy-5-nitropyridine-3-carbonyl)amino]-3-phenylthiourea is COc1ncc(C(=O)NNC(=S)Nc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(6-methoxy-5-nitropyridine-3-carbonyl)amino]-3-phenylthiourea?
The InChIKey is PXTCUGOVIRPIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O4S/c1-23-13-11(19(21)22)7-9(8-15-13)12(20)17-18-14(24)16-10-5-3-2-4-6-10/h2-8H,1H3,(H,17,20)(H2,16,18,24).
What are the key properties of 1-[(6-methoxy-5-nitropyridine-3-carbonyl)amino]-3-phenylthiourea?
1-[(6-methoxy-5-nitropyridine-3-carbonyl)amino]-3-phenylthiourea has a molecular weight of 347.36 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxy-5-nitropyridine-3-carbonyl)amino]-3-phenylthiourea is sourced from PubChem (CID 5146972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).