1-methyl-1-[(1-methylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea

C12H20N4OS — CID 19456198

IUPAC1-methyl-1-[(1-methylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCN(Cc1ccn(C)n1)C(=S)NCC1CCCO1
InChIInChI=1S/C12H20N4OS/c1-15(9-10-5-6-16(2)14-10)12(18)13-8-11-4-3-7-17-11/h5-6,11H,3-4,7-9H2,1-2H3,(H,13,18)
InChIKeyCMMUFGXBANWBIG-UHFFFAOYSA-N
MW268.39 g/mol
LogP0.91
Rot. Bonds4

About 1-methyl-1-[(1-methylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea

1-methyl-1-[(1-methylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 19456198) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 1-methyl-1-[(1-methylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-methyl-1-[(1-methylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID19456198
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name1-methyl-1-[(1-methylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCN(Cc1ccn(C)n1)C(=S)NCC1CCCO1
InChIInChI=1S/C12H20N4OS/c1-15(9-10-5-6-16(2)14-10)12(18)13-8-11-4-3-7-17-11/h5-6,11H,3-4,7-9H2,1-2H3,(H,13,18)
InChIKeyCMMUFGXBANWBIG-UHFFFAOYSA-N
XLogP0.91
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-methylpyrazol-3-yl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 124559394
1-[(4-chlorophenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8786019
1-[(3-fluorophenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)thiourea
CID 16554021
1-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1-phenylthiourea
CID 8620096
3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19456213
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9054038
1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8563848
1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea
CID 4987819
1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea
CID 40572590
4-(dimethylamino)-N-(oxolan-2-ylmethyl)benzenecarbothioamide
CID 2983117
N-(oxolan-2-ylmethyl)-1-propan-2-ylpyrazole-3-carboxamide
CID 146131521
1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(2-phenylethyl)thiourea
CID 7027975

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(1-methylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-methyl-1-[(1-methylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea (CID 19456198) is 1-methyl-1-[(1-methylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-methyl-1-[(1-methylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-methyl-1-[(1-methylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea is CN(Cc1ccn(C)n1)C(=S)NCC1CCCO1.
What is the InChIKey of 1-methyl-1-[(1-methylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is CMMUFGXBANWBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-15(9-10-5-6-16(2)14-10)12(18)13-8-11-4-3-7-17-11/h5-6,11H,3-4,7-9H2,1-2H3,(H,13,18).
What are the key properties of 1-methyl-1-[(1-methylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
1-methyl-1-[(1-methylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 268.39 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(1-methylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 19456198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).