(1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-phenylthiourea

C12H15N3S — CID 88785803

IUPAC(1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-phenylthiourea
SMILESCN1CCC/C1=N/C(=S)Nc1ccccc1
InChIInChI=1S/C12H15N3S/c1-15-9-5-8-11(15)14-12(16)13-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,13,16)/b14-11-
InChIKeyIVTOMLQSULMSJG-KAMYIIQDSA-N
MW233.34 g/mol
LogP2.51
Rot. Bonds1

About (1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-phenylthiourea

(1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-phenylthiourea (PubChem CID 88785803) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is (1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-phenylthiourea.

Molecular Properties

Compound Name(1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-phenylthiourea
PubChem CID88785803
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name(1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-phenylthiourea
SMILESCN1CCC/C1=N/C(=S)Nc1ccccc1
InChIInChI=1S/C12H15N3S/c1-15-9-5-8-11(15)14-12(16)13-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,13,16)/b14-11-
InChIKeyIVTOMLQSULMSJG-KAMYIIQDSA-N
XLogP2.51
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1Z)-1-[1-(2-oxopropyl)pyrrolidin-2-ylidene]-3-phenylthiourea
CID 21203743
1-(3,5-dimethyl-1,3-thiazolidin-2-ylidene)-3-phenylthiourea
CID 3310757
1-[(5R)-3,5-dimethyl-1,3-thiazolidin-2-ylidene]-3-phenylthiourea
CID 749063
1-(1-methylpyrrolidin-2-ylidene)-3-naphthalen-1-ylurea
CID 54512666
N-(1-methylazepan-2-ylidene)benzamide
CID 2345180
1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-phenylthiourea
CID 23908864
(3E)-1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylpyrrolidin-2-ylidene)urea;hydrochloride
CID 6446893
(1E)-1-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-phenylthiourea
CID 5400558
1-(1-hydroxy-4-pyridinylidene)-3-phenylthiourea
CID 134114156
4-methyl-3-oxo-N-phenyl-1,4-diazepane-1-carbothioamide
CID 102846819
1-(4-chlorophenyl)-3-(1,3-dimethylbenzimidazol-2-ylidene)thiourea
CID 20521438
2-(1,3-dimethyl-1,3-diazinan-2-ylidene)-N,N'-diphenylpropanediamide
CID 102423060

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-phenylthiourea?
The IUPAC name of (1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-phenylthiourea (CID 88785803) is (1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-phenylthiourea.
What is the SMILES notation for (1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-phenylthiourea?
The canonical SMILES for (1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-phenylthiourea is CN1CCC/C1=N/C(=S)Nc1ccccc1.
What is the InChIKey of (1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-phenylthiourea?
The InChIKey is IVTOMLQSULMSJG-KAMYIIQDSA-N. The full InChI is InChI=1S/C12H15N3S/c1-15-9-5-8-11(15)14-12(16)13-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,13,16)/b14-11-.
What are the key properties of (1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-phenylthiourea?
(1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-phenylthiourea has a molecular weight of 233.34 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-phenylthiourea is sourced from PubChem (CID 88785803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).