[(E)-[4-(azepan-1-ylmethyl)thiophen-2-yl]methylideneamino]urea;hydrochloride

C13H21ClN4OS — CID 90485718

IUPAC[(E)-[4-(azepan-1-ylmethyl)thiophen-2-yl]methylideneamino]urea;hydrochloride
SMILESCl.NC(=O)N/N=C/c1cc(CN2CCCCCC2)cs1
InChIInChI=1S/C13H20N4OS.ClH/c14-13(18)16-15-8-12-7-11(10-19-12)9-17-5-3-1-2-4-6-17;/h7-8,10H,1-6,9H2,(H3,14,16,18);1H/b15-8+;
InChIKeyPZDJIHIJXKXTKO-TWNLEINFSA-N
MW316.86 g/mol
LogP2.55
Rot. Bonds4

About [(E)-[4-(azepan-1-ylmethyl)thiophen-2-yl]methylideneamino]urea;hydrochloride

[(E)-[4-(azepan-1-ylmethyl)thiophen-2-yl]methylideneamino]urea;hydrochloride (PubChem CID 90485718) has the molecular formula C13H21ClN4OS and a molecular weight of 316.86 g/mol. Its IUPAC name is [(E)-[4-(azepan-1-ylmethyl)thiophen-2-yl]methylideneamino]urea;hydrochloride.

Molecular Properties

Compound Name[(E)-[4-(azepan-1-ylmethyl)thiophen-2-yl]methylideneamino]urea;hydrochloride
PubChem CID90485718
Molecular FormulaC13H21ClN4OS
Molecular Weight316.86 g/mol
Exact Mass316.11
IUPAC Name[(E)-[4-(azepan-1-ylmethyl)thiophen-2-yl]methylideneamino]urea;hydrochloride
SMILESCl.NC(=O)N/N=C/c1cc(CN2CCCCCC2)cs1
InChIInChI=1S/C13H20N4OS.ClH/c14-13(18)16-15-8-12-7-11(10-19-12)9-17-5-3-1-2-4-6-17;/h7-8,10H,1-6,9H2,(H3,14,16,18);1H/b15-8+;
InChIKeyPZDJIHIJXKXTKO-TWNLEINFSA-N
XLogP2.55
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.86
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methylideneamino]urea
CID 168533820
[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea
CID 168532010
[[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea
CID 168532117
1-[(5-bromothiophen-3-yl)methyl]azocane
CID 52623640
[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea
CID 168536231
2-(azocan-1-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
CID 5331773
tert-butyl 4-[[4-[(carbamoylhydrazinylidene)methyl]phenyl]methyl]piperazine-1-carboxylate
CID 168533775
N-[(E)-(4-bromothiophen-2-yl)methylideneamino]cyclopropanecarboxamide
CID 42995239
N-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]-4-(piperidin-1-ylmethyl)benzamide
CID 145127992
[(3S)-1-[(5-bromothiophen-3-yl)methyl]piperidin-3-yl]methylurea
CID 94190626
[[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]urea
CID 168532134
N-formyl-2-[(E)-[[4-(piperidin-1-ylmethyl)phenyl]hydrazinylidene]methyl]-4-thiophen-3-ylbenzamide
CID 89347102

Frequently Asked Questions

What is the IUPAC name of [(E)-[4-(azepan-1-ylmethyl)thiophen-2-yl]methylideneamino]urea;hydrochloride?
The IUPAC name of [(E)-[4-(azepan-1-ylmethyl)thiophen-2-yl]methylideneamino]urea;hydrochloride (CID 90485718) is [(E)-[4-(azepan-1-ylmethyl)thiophen-2-yl]methylideneamino]urea;hydrochloride.
What is the SMILES notation for [(E)-[4-(azepan-1-ylmethyl)thiophen-2-yl]methylideneamino]urea;hydrochloride?
The canonical SMILES for [(E)-[4-(azepan-1-ylmethyl)thiophen-2-yl]methylideneamino]urea;hydrochloride is Cl.NC(=O)N/N=C/c1cc(CN2CCCCCC2)cs1.
What is the InChIKey of [(E)-[4-(azepan-1-ylmethyl)thiophen-2-yl]methylideneamino]urea;hydrochloride?
The InChIKey is PZDJIHIJXKXTKO-TWNLEINFSA-N. The full InChI is InChI=1S/C13H20N4OS.ClH/c14-13(18)16-15-8-12-7-11(10-19-12)9-17-5-3-1-2-4-6-17;/h7-8,10H,1-6,9H2,(H3,14,16,18);1H/b15-8+;.
What are the key properties of [(E)-[4-(azepan-1-ylmethyl)thiophen-2-yl]methylideneamino]urea;hydrochloride?
[(E)-[4-(azepan-1-ylmethyl)thiophen-2-yl]methylideneamino]urea;hydrochloride has a molecular weight of 316.86 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-(azepan-1-ylmethyl)thiophen-2-yl]methylideneamino]urea;hydrochloride is sourced from PubChem (CID 90485718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).