1-(1-methoxypropan-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]thiourea

C9H17N5OS — CID 103882234

IUPAC1-(1-methoxypropan-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]thiourea
SMILESCOCC(C)NC(=S)NCc1ncn(C)n1
InChIInChI=1S/C9H17N5OS/c1-7(5-15-3)12-9(16)10-4-8-11-6-14(2)13-8/h6-7H,4-5H2,1-3H3,(H2,10,12,16)
InChIKeyUKIVGBSMAXLRPT-UHFFFAOYSA-N
MW243.34 g/mol
LogP-0.19
Rot. Bonds5

About 1-(1-methoxypropan-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]thiourea

1-(1-methoxypropan-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]thiourea (PubChem CID 103882234) has the molecular formula C9H17N5OS and a molecular weight of 243.34 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]thiourea
PubChem CID103882234
Molecular FormulaC9H17N5OS
Molecular Weight243.34 g/mol
Exact Mass243.12
IUPAC Name1-(1-methoxypropan-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]thiourea
SMILESCOCC(C)NC(=S)NCc1ncn(C)n1
InChIInChI=1S/C9H17N5OS/c1-7(5-15-3)12-9(16)10-4-8-11-6-14(2)13-8/h6-7H,4-5H2,1-3H3,(H2,10,12,16)
InChIKeyUKIVGBSMAXLRPT-UHFFFAOYSA-N
XLogP-0.19
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylthiourea
CID 103882237
1-(1-methoxypropan-2-yl)-3-[(2-methylpyrazol-3-yl)methyl]thiourea
CID 115583338
1-(1-methoxypropan-2-yl)-3-(pyridin-4-ylmethyl)thiourea
CID 115570382
1-(1-methoxypropan-2-yl)-3-(pyridin-2-ylmethyl)thiourea
CID 115570381
1-(1-methoxypropan-2-yl)-3-[(6-methoxy-3-pyridinyl)methyl]thiourea
CID 115576678
1-(1-methoxypropan-2-yl)-3-[2-(1,3-thiazol-2-yl)ethyl]thiourea
CID 49314742
1-[(2-chlorophenyl)methyl]-3-(1-methoxypropan-2-yl)thiourea
CID 115570468
1-(1-methoxypropan-2-yl)-3-(2-propan-2-yloxyethyl)thiourea
CID 104587643
1-(3-imidazol-1-ylpropyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 40519952
1-(1-methoxypropan-2-yl)-3-[(3-methylthiophen-2-yl)methyl]thiourea
CID 115579102
1-(2,3-dimethylbutyl)-3-(1-methoxypropan-2-yl)thiourea
CID 115642333
1-[(3-ethylthiophen-2-yl)methyl]-3-(1-methoxypropan-2-yl)thiourea
CID 113254036

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]thiourea?
The IUPAC name of 1-(1-methoxypropan-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]thiourea (CID 103882234) is 1-(1-methoxypropan-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]thiourea.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]thiourea?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]thiourea is COCC(C)NC(=S)NCc1ncn(C)n1.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]thiourea?
The InChIKey is UKIVGBSMAXLRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5OS/c1-7(5-15-3)12-9(16)10-4-8-11-6-14(2)13-8/h6-7H,4-5H2,1-3H3,(H2,10,12,16).
What are the key properties of 1-(1-methoxypropan-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]thiourea?
1-(1-methoxypropan-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]thiourea has a molecular weight of 243.34 g/mol, XLogP of -0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]thiourea is sourced from PubChem (CID 103882234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).