[(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]thiourea

C13H18N4S — CID 3375039

IUPAC[(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]thiourea
SMILESCc1cc(C=NNC(N)=S)ccc1N1CCCC1
InChIInChI=1S/C13H18N4S/c1-10-8-11(9-15-16-13(14)18)4-5-12(10)17-6-2-3-7-17/h4-5,8-9H,2-3,6-7H2,1H3,(H3,14,16,18)
InChIKeyFWHKUGWXESCBJN-UHFFFAOYSA-N
MW262.38 g/mol
LogP1.76
Rot. Bonds3

About [(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]thiourea

[(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]thiourea (PubChem CID 3375039) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is [(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]thiourea
PubChem CID3375039
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name[(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]thiourea
SMILESCc1cc(C=NNC(N)=S)ccc1N1CCCC1
InChIInChI=1S/C13H18N4S/c1-10-8-11(9-15-16-13(14)18)4-5-12(10)17-6-2-3-7-17/h4-5,8-9H,2-3,6-7H2,1H3,(H3,14,16,18)
InChIKeyFWHKUGWXESCBJN-UHFFFAOYSA-N
XLogP1.76
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 51.76
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

[4-[(carbamothioylhydrazinylidene)methyl]-2-methylphenyl]boronic acid
CID 168534349
N-[(Z)-(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-4-carboxamide
CID 126068365
[[3-fluoro-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572119
[(4-bromo-2-piperidin-1-ylphenyl)methylideneamino]thiourea
CID 168536273
[[3-fluoro-4-[4-(3-fluorophenyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572529
1-(3-methyl-4-pyrrolidin-1-ylphenyl)-N-phenylmethanimine
CID 23766843
[[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluorophenyl]methylideneamino]thiourea
CID 76572363
[(3-methyl-4-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 168534379
[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea
CID 3604814
N-[(Z)-(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-nitroaniline
CID 43834592
3-methyl-4-pyrrolidin-1-ylbenzaldehyde
CID 3144104
[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]thiourea
CID 98005259

Frequently Asked Questions

What is the IUPAC name of [(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]thiourea?
The IUPAC name of [(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]thiourea (CID 3375039) is [(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]thiourea?
The canonical SMILES for [(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]thiourea is Cc1cc(C=NNC(N)=S)ccc1N1CCCC1.
What is the InChIKey of [(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]thiourea?
The InChIKey is FWHKUGWXESCBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-10-8-11(9-15-16-13(14)18)4-5-12(10)17-6-2-3-7-17/h4-5,8-9H,2-3,6-7H2,1H3,(H3,14,16,18).
What are the key properties of [(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]thiourea?
[(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]thiourea has a molecular weight of 262.38 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 3375039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).