2-chloro-4-[cyclopropyl(thiophen-2-ylmethyl)amino]-N'-hydroxybenzenecarboximidamide

C15H16ClN3OS — CID 76981427

IUPAC2-chloro-4-[cyclopropyl(thiophen-2-ylmethyl)amino]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(N(Cc2cccs2)C2CC2)cc1Cl
InChIInChI=1S/C15H16ClN3OS/c16-14-8-11(5-6-13(14)15(17)18-20)19(10-3-4-10)9-12-2-1-7-21-12/h1-2,5-8,10,20H,3-4,9H2,(H2,17,18)
InChIKeyALLXENXGLAJNRT-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.66
Rot. Bonds5

About 2-chloro-4-[cyclopropyl(thiophen-2-ylmethyl)amino]-N'-hydroxybenzenecarboximidamide

2-chloro-4-[cyclopropyl(thiophen-2-ylmethyl)amino]-N'-hydroxybenzenecarboximidamide (PubChem CID 76981427) has the molecular formula C15H16ClN3OS and a molecular weight of 321.83 g/mol. Its IUPAC name is 2-chloro-4-[cyclopropyl(thiophen-2-ylmethyl)amino]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-4-[cyclopropyl(thiophen-2-ylmethyl)amino]-N'-hydroxybenzenecarboximidamide
PubChem CID76981427
Molecular FormulaC15H16ClN3OS
Molecular Weight321.83 g/mol
Exact Mass321.07
IUPAC Name2-chloro-4-[cyclopropyl(thiophen-2-ylmethyl)amino]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(N(Cc2cccs2)C2CC2)cc1Cl
InChIInChI=1S/C15H16ClN3OS/c16-14-8-11(5-6-13(14)15(17)18-20)19(10-3-4-10)9-12-2-1-7-21-12/h1-2,5-8,10,20H,3-4,9H2,(H2,17,18)
InChIKeyALLXENXGLAJNRT-UHFFFAOYSA-N
XLogP3.66
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[cyclopentyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 55154718
3-N-cyclopropyl-5-fluoro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
CID 54948508
N-cyclopropyl-4-(ethylaminomethyl)-N-(thiophen-2-ylmethyl)aniline
CID 61449230
2-chloro-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 62945920
4-[cyclopropyl(thiophen-2-ylmethyl)amino]pyridine-2-carbonitrile
CID 62936059
3-N-cyclopropyl-5-methoxy-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
CID 80729545
4-[cyclopropyl(thiophen-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286907
4-[bis(2-hydroxyethyl)amino]-2-chloro-N'-hydroxybenzenecarboximidamide
CID 76981473
2-chloro-4-(dibutylamino)-N'-hydroxybenzenecarboximidamide
CID 76997817
2-[cyclopropyl(thiophen-2-ylmethyl)amino]pyridine-3-carbothioamide
CID 61449471
2-chloro-4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 79309715
2-(2-aminopropyl)-4-chloro-N-cyclopropyl-N-(thiophen-2-ylmethyl)aniline
CID 114861578

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[cyclopropyl(thiophen-2-ylmethyl)amino]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-chloro-4-[cyclopropyl(thiophen-2-ylmethyl)amino]-N'-hydroxybenzenecarboximidamide (CID 76981427) is 2-chloro-4-[cyclopropyl(thiophen-2-ylmethyl)amino]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-chloro-4-[cyclopropyl(thiophen-2-ylmethyl)amino]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-chloro-4-[cyclopropyl(thiophen-2-ylmethyl)amino]-N'-hydroxybenzenecarboximidamide is NC(=NO)c1ccc(N(Cc2cccs2)C2CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[cyclopropyl(thiophen-2-ylmethyl)amino]-N'-hydroxybenzenecarboximidamide?
The InChIKey is ALLXENXGLAJNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3OS/c16-14-8-11(5-6-13(14)15(17)18-20)19(10-3-4-10)9-12-2-1-7-21-12/h1-2,5-8,10,20H,3-4,9H2,(H2,17,18).
What are the key properties of 2-chloro-4-[cyclopropyl(thiophen-2-ylmethyl)amino]-N'-hydroxybenzenecarboximidamide?
2-chloro-4-[cyclopropyl(thiophen-2-ylmethyl)amino]-N'-hydroxybenzenecarboximidamide has a molecular weight of 321.83 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[cyclopropyl(thiophen-2-ylmethyl)amino]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 76981427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).