1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]thiourea

C8H17N3S — CID 63276177

IUPAC1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]thiourea
SMILESCN1CCC(CN(C)C(N)=S)C1
InChIInChI=1S/C8H17N3S/c1-10-4-3-7(5-10)6-11(2)8(9)12/h7H,3-6H2,1-2H3,(H2,9,12)
InChIKeyPQNZVKZYYHMMMJ-UHFFFAOYSA-N
MW187.31 g/mol
LogP0.11
Rot. Bonds2

About 1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]thiourea

1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]thiourea (PubChem CID 63276177) has the molecular formula C8H17N3S and a molecular weight of 187.31 g/mol. Its IUPAC name is 1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]thiourea
PubChem CID63276177
Molecular FormulaC8H17N3S
Molecular Weight187.31 g/mol
Exact Mass187.11
IUPAC Name1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]thiourea
SMILESCN1CCC(CN(C)C(N)=S)C1
InChIInChI=1S/C8H17N3S/c1-10-4-3-7(5-10)6-11(2)8(9)12/h7H,3-6H2,1-2H3,(H2,9,12)
InChIKeyPQNZVKZYYHMMMJ-UHFFFAOYSA-N
XLogP0.11
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 76993513
1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea
CID 115168460
2-carbamothioyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pentanamide
CID 55172014
1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-2-propylguanidine
CID 63273569
(2R)-2-amino-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
CID 78928409
methyl N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamate
CID 115612489
1-amino-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]cyclohexane-1-carboxamide
CID 63273710
2,2,2-trifluoroethyl N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamate
CID 63373626
3-cyclopentyl-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]urea
CID 115613492
[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]mercury
CID 144727808
N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]propanimidamide
CID 63275058
N-methyl-2-(methylamino)-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
CID 63274011

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]thiourea?
The IUPAC name of 1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]thiourea (CID 63276177) is 1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]thiourea.
What is the SMILES notation for 1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]thiourea?
The canonical SMILES for 1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]thiourea is CN1CCC(CN(C)C(N)=S)C1.
What is the InChIKey of 1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]thiourea?
The InChIKey is PQNZVKZYYHMMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3S/c1-10-4-3-7(5-10)6-11(2)8(9)12/h7H,3-6H2,1-2H3,(H2,9,12).
What are the key properties of 1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]thiourea?
1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]thiourea has a molecular weight of 187.31 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]thiourea is sourced from PubChem (CID 63276177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).