3-amino-1-cyclopropyl-2-propan-2-yl-1-(thiophen-2-ylmethyl)guanidine

C12H20N4S — CID 116514760

IUPAC3-amino-1-cyclopropyl-2-propan-2-yl-1-(thiophen-2-ylmethyl)guanidine
SMILESCC(C)/N=C(\NN)N(Cc1cccs1)C1CC1
InChIInChI=1S/C12H20N4S/c1-9(2)14-12(15-13)16(10-5-6-10)8-11-4-3-7-17-11/h3-4,7,9-10H,5-6,8,13H2,1-2H3,(H,14,15)
InChIKeyNOQPSWNWBIGTSE-UHFFFAOYSA-N
MW252.39 g/mol
LogP1.94
Rot. Bonds4

About 3-amino-1-cyclopropyl-2-propan-2-yl-1-(thiophen-2-ylmethyl)guanidine

3-amino-1-cyclopropyl-2-propan-2-yl-1-(thiophen-2-ylmethyl)guanidine (PubChem CID 116514760) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is 3-amino-1-cyclopropyl-2-propan-2-yl-1-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name3-amino-1-cyclopropyl-2-propan-2-yl-1-(thiophen-2-ylmethyl)guanidine
PubChem CID116514760
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Name3-amino-1-cyclopropyl-2-propan-2-yl-1-(thiophen-2-ylmethyl)guanidine
SMILESCC(C)/N=C(\NN)N(Cc1cccs1)C1CC1
InChIInChI=1S/C12H20N4S/c1-9(2)14-12(15-13)16(10-5-6-10)8-11-4-3-7-17-11/h3-4,7,9-10H,5-6,8,13H2,1-2H3,(H,14,15)
InChIKeyNOQPSWNWBIGTSE-UHFFFAOYSA-N
XLogP1.94
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[cyclopropyl(thiophen-2-ylmethyl)amino]pentanehydrazide
CID 63577701
N-cyclopropyl-2-methyl-N-(thiophen-2-ylmethyl)butanamide
CID 78852309
3-amino-2-cyclopropyl-1-ethyl-1-(thiophen-2-ylmethyl)guanidine
CID 116514468
3-amino-N-cyclopropyl-2,2,3-trimethyl-N-(thiophen-2-ylmethyl)butanamide
CID 65269853
(2R)-2-amino-N-cyclopropyl-3,3-dimethyl-N-(thiophen-2-ylmethyl)butanamide
CID 113353364
(2R)-1-[cyclopropyl(thiophen-2-ylmethyl)amino]propan-2-ol
CID 106932763
3-tert-butyl-1-cyclopropyl-1-(thiophen-2-ylmethyl)urea
CID 113224633
3-amino-2-(1-methoxypropan-2-yl)-1-propan-2-yl-1-(thiophen-2-ylmethyl)guanidine
CID 116514381
(2S)-2-amino-N-cyclopropyl-N-(thiophen-2-ylmethyl)pentanamide
CID 93369625
(2S)-2-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61449382
2-[propan-2-yl(thiophen-2-ylmethyl)amino]propanehydrazide
CID 63583861
2-[cyclopropyl(thiophen-2-ylmethyl)amino]propanoic acid
CID 61448732

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-cyclopropyl-2-propan-2-yl-1-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 3-amino-1-cyclopropyl-2-propan-2-yl-1-(thiophen-2-ylmethyl)guanidine (CID 116514760) is 3-amino-1-cyclopropyl-2-propan-2-yl-1-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 3-amino-1-cyclopropyl-2-propan-2-yl-1-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 3-amino-1-cyclopropyl-2-propan-2-yl-1-(thiophen-2-ylmethyl)guanidine is CC(C)/N=C(\NN)N(Cc1cccs1)C1CC1.
What is the InChIKey of 3-amino-1-cyclopropyl-2-propan-2-yl-1-(thiophen-2-ylmethyl)guanidine?
The InChIKey is NOQPSWNWBIGTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S/c1-9(2)14-12(15-13)16(10-5-6-10)8-11-4-3-7-17-11/h3-4,7,9-10H,5-6,8,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-1-cyclopropyl-2-propan-2-yl-1-(thiophen-2-ylmethyl)guanidine?
3-amino-1-cyclopropyl-2-propan-2-yl-1-(thiophen-2-ylmethyl)guanidine has a molecular weight of 252.39 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-cyclopropyl-2-propan-2-yl-1-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 116514760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).