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

C14H19N5O4S — CID 3635250

IUPAC1-cyclohexyl-3-[(6-methoxy-5-nitropyridine-3-carbonyl)amino]thiourea
SMILESCOc1ncc(C(=O)NNC(=S)NC2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N5O4S/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/h7-8,10H,2-6H2,1H3,(H,17,20)(H2,16,18,24)
InChIKeyAWQYBBVBUANYMY-UHFFFAOYSA-N
MW353.40 g/mol
LogP1.44
Rot. Bonds4

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

1-cyclohexyl-3-[(6-methoxy-5-nitropyridine-3-carbonyl)amino]thiourea (PubChem CID 3635250) has the molecular formula C14H19N5O4S and a molecular weight of 353.40 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(6-methoxy-5-nitropyridine-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(6-methoxy-5-nitropyridine-3-carbonyl)amino]thiourea
PubChem CID3635250
Molecular FormulaC14H19N5O4S
Molecular Weight353.40 g/mol
Exact Mass353.12
IUPAC Name1-cyclohexyl-3-[(6-methoxy-5-nitropyridine-3-carbonyl)amino]thiourea
SMILESCOc1ncc(C(=O)NNC(=S)NC2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N5O4S/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/h7-8,10H,2-6H2,1H3,(H,17,20)(H2,16,18,24)
InChIKeyAWQYBBVBUANYMY-UHFFFAOYSA-N
XLogP1.44
TPSA118.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.44
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'}

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Related Compounds

1-[(6-methoxy-5-nitropyridine-3-carbonyl)amino]-3-phenylthiourea
CID 5146972
methyl 6-methoxy-5-nitropyridine-3-carboxylate
CID 2746880
6-methoxy-5-nitropyridine-3-carboxylic acid
CID 79001953
N-cyclohexyl-4-methoxy-3-nitrobenzamide
CID 711599
1-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclopentylthiourea
CID 9090111
1-cyclopentyl-3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea
CID 9147586
1-cyclohexyl-3-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]thiourea
CID 9239860
1-cyclohexyl-3-(2,4-dinitroanilino)thiourea
CID 8657125
N-cyclohexyl-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 51254591
N-cycloheptyl-2-methoxypyrimidine-5-carboxamide
CID 51364566
6-(cyclooctylamino)-5-nitropyridine-3-carboxylic acid
CID 81441566
1-cyclohexyl-3-[(4-nitrophenyl)carbamothioylamino]thiourea
CID 3560397

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(6-methoxy-5-nitropyridine-3-carbonyl)amino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(6-methoxy-5-nitropyridine-3-carbonyl)amino]thiourea (CID 3635250) is 1-cyclohexyl-3-[(6-methoxy-5-nitropyridine-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(6-methoxy-5-nitropyridine-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(6-methoxy-5-nitropyridine-3-carbonyl)amino]thiourea is COc1ncc(C(=O)NNC(=S)NC2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-cyclohexyl-3-[(6-methoxy-5-nitropyridine-3-carbonyl)amino]thiourea?
The InChIKey is AWQYBBVBUANYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O4S/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/h7-8,10H,2-6H2,1H3,(H,17,20)(H2,16,18,24).
What are the key properties of 1-cyclohexyl-3-[(6-methoxy-5-nitropyridine-3-carbonyl)amino]thiourea?
1-cyclohexyl-3-[(6-methoxy-5-nitropyridine-3-carbonyl)amino]thiourea has a molecular weight of 353.40 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(6-methoxy-5-nitropyridine-3-carbonyl)amino]thiourea is sourced from PubChem (CID 3635250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).