1-propylsulfanyl-3-[(E)-pyridin-3-ylmethylideneamino]urea

C10H14N4OS — CID 20845570

IUPAC1-propylsulfanyl-3-[(E)-pyridin-3-ylmethylideneamino]urea
SMILESCCCSNC(=O)N/N=C/c1cccnc1
InChIInChI=1S/C10H14N4OS/c1-2-6-16-14-10(15)13-12-8-9-4-3-5-11-7-9/h3-5,7-8H,2,6H2,1H3,(H2,13,14,15)/b12-8+
InChIKeyCNMVOBNYCUKWCU-XYOKQWHBSA-N
MW238.32 g/mol
LogP1.77
Rot. Bonds5

About 1-propylsulfanyl-3-[(E)-pyridin-3-ylmethylideneamino]urea

1-propylsulfanyl-3-[(E)-pyridin-3-ylmethylideneamino]urea (PubChem CID 20845570) has the molecular formula C10H14N4OS and a molecular weight of 238.32 g/mol. Its IUPAC name is 1-propylsulfanyl-3-[(E)-pyridin-3-ylmethylideneamino]urea.

Molecular Properties

Compound Name1-propylsulfanyl-3-[(E)-pyridin-3-ylmethylideneamino]urea
PubChem CID20845570
Molecular FormulaC10H14N4OS
Molecular Weight238.32 g/mol
Exact Mass238.09
IUPAC Name1-propylsulfanyl-3-[(E)-pyridin-3-ylmethylideneamino]urea
SMILESCCCSNC(=O)N/N=C/c1cccnc1
InChIInChI=1S/C10H14N4OS/c1-2-6-16-14-10(15)13-12-8-9-4-3-5-11-7-9/h3-5,7-8H,2,6H2,1H3,(H2,13,14,15)/b12-8+
InChIKeyCNMVOBNYCUKWCU-XYOKQWHBSA-N
XLogP1.77
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-pyridin-3-ylmethylideneamino]decanamide
CID 6008044
N-[(Z)-pyridin-3-ylmethylideneamino]dodecanamide
CID 6018184
ethyl N-[(Z)-pyridin-3-ylmethylideneamino]carbamate
CID 5407780
N,N'-bis(pyridin-3-ylmethylideneamino)pentanediamide
CID 4208581
N-[2-oxo-2-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]ethyl]decanamide
CID 6002218
2-N,5-N-bis(pyridin-3-ylmethylideneamino)furan-2,5-dicarboxamide
CID 4674781
4-(propanoylamino)-N-[(E)-pyridin-3-ylmethylideneamino]benzamide
CID 6875653
(2S)-2-amino-3-hydroxy-N-(pyridin-3-ylmethylideneamino)propanamide
CID 172842868
6-methyl-N-[(Z)-pyridin-3-ylmethylideneamino]pyridine-3-carboxamide
CID 6070249
1-[(E)-(4-fluorophenyl)methylideneamino]-3-pyridin-3-ylsulfanylurea
CID 20845743
2-(4-methoxyphenyl)-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 5428272
1,2-bis[(E)-pyridin-3-ylmethylideneamino]guanidine
CID 6913986

Frequently Asked Questions

What is the IUPAC name of 1-propylsulfanyl-3-[(E)-pyridin-3-ylmethylideneamino]urea?
The IUPAC name of 1-propylsulfanyl-3-[(E)-pyridin-3-ylmethylideneamino]urea (CID 20845570) is 1-propylsulfanyl-3-[(E)-pyridin-3-ylmethylideneamino]urea.
What is the SMILES notation for 1-propylsulfanyl-3-[(E)-pyridin-3-ylmethylideneamino]urea?
The canonical SMILES for 1-propylsulfanyl-3-[(E)-pyridin-3-ylmethylideneamino]urea is CCCSNC(=O)N/N=C/c1cccnc1.
What is the InChIKey of 1-propylsulfanyl-3-[(E)-pyridin-3-ylmethylideneamino]urea?
The InChIKey is CNMVOBNYCUKWCU-XYOKQWHBSA-N. The full InChI is InChI=1S/C10H14N4OS/c1-2-6-16-14-10(15)13-12-8-9-4-3-5-11-7-9/h3-5,7-8H,2,6H2,1H3,(H2,13,14,15)/b12-8+.
What are the key properties of 1-propylsulfanyl-3-[(E)-pyridin-3-ylmethylideneamino]urea?
1-propylsulfanyl-3-[(E)-pyridin-3-ylmethylideneamino]urea has a molecular weight of 238.32 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylsulfanyl-3-[(E)-pyridin-3-ylmethylideneamino]urea is sourced from PubChem (CID 20845570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).