[(1-benzylpyrrolidin-3-ylidene)amino]thiourea

C12H16N4S — CID 76874723

IUPAC[(1-benzylpyrrolidin-3-ylidene)amino]thiourea
SMILESNC(=S)NN=C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C12H16N4S/c13-12(17)15-14-11-6-7-16(9-11)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H3,13,15,17)
InChIKeyPBGODKCXPJCTNR-UHFFFAOYSA-N
MW248.35 g/mol
LogP1.08
Rot. Bonds3

About [(1-benzylpyrrolidin-3-ylidene)amino]thiourea

[(1-benzylpyrrolidin-3-ylidene)amino]thiourea (PubChem CID 76874723) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is [(1-benzylpyrrolidin-3-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(1-benzylpyrrolidin-3-ylidene)amino]thiourea
PubChem CID76874723
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name[(1-benzylpyrrolidin-3-ylidene)amino]thiourea
SMILESNC(=S)NN=C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C12H16N4S/c13-12(17)15-14-11-6-7-16(9-11)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H3,13,15,17)
InChIKeyPBGODKCXPJCTNR-UHFFFAOYSA-N
XLogP1.08
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[(1-benzylpiperidin-4-ylidene)amino]benzamide
CID 746769
N,N'-bis[(1-benzylpiperidin-4-ylidene)amino]hexanediamide
CID 4198414
(NE)-N-(1-benzylpiperidin-3-ylidene)hydroxylamine
CID 55027612
N-[(1-benzylpiperidin-4-ylidene)amino]thiophene-2-carboxamide
CID 3516684
N-[(1-benzylpiperidin-4-ylidene)amino]-2,4-dichlorobenzamide
CID 1219274
(2R)-N-[(1-benzylpiperidin-4-ylidene)amino]-2-benzylsulfanylpropanamide
CID 126354048
N-[(1-benzylpiperidin-4-ylidene)amino]-2,4-dimethylbenzamide
CID 167799834
1-benzyl-4-methyl-3,6-dihydro-2H-pyridin-5-amine
CID 139357568
N-[(1-benzylpiperidin-4-ylidene)amino]-2,5-dimethylfuran-3-carboxamide
CID 8518796
N-[(1-benzylpiperidin-4-ylidene)amino]-4-bromo-1H-pyrrole-2-carboxamide
CID 8982682
N-[(1-benzylpiperidin-4-ylidene)amino]-4-(phenoxymethyl)benzamide
CID 8518184
1-benzyl-N-[(1R)-1-phenylethyl]piperidin-4-imine
CID 102438908

Frequently Asked Questions

What is the IUPAC name of [(1-benzylpyrrolidin-3-ylidene)amino]thiourea?
The IUPAC name of [(1-benzylpyrrolidin-3-ylidene)amino]thiourea (CID 76874723) is [(1-benzylpyrrolidin-3-ylidene)amino]thiourea.
What is the SMILES notation for [(1-benzylpyrrolidin-3-ylidene)amino]thiourea?
The canonical SMILES for [(1-benzylpyrrolidin-3-ylidene)amino]thiourea is NC(=S)NN=C1CCN(Cc2ccccc2)C1.
What is the InChIKey of [(1-benzylpyrrolidin-3-ylidene)amino]thiourea?
The InChIKey is PBGODKCXPJCTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c13-12(17)15-14-11-6-7-16(9-11)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H3,13,15,17).
What are the key properties of [(1-benzylpyrrolidin-3-ylidene)amino]thiourea?
[(1-benzylpyrrolidin-3-ylidene)amino]thiourea has a molecular weight of 248.35 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-benzylpyrrolidin-3-ylidene)amino]thiourea is sourced from PubChem (CID 76874723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).