3-(1-methoxypropan-2-yl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea

C10H19N5OS — CID 116508868

IUPAC3-(1-methoxypropan-2-yl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea
SMILESCOCC(C)NC(=S)N(C)Cc1n[nH]c(C)n1
InChIInChI=1S/C10H19N5OS/c1-7(6-16-4)11-10(17)15(3)5-9-12-8(2)13-14-9/h7H,5-6H2,1-4H3,(H,11,17)(H,12,13,14)
InChIKeyWVBAMVVWTGVXRX-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.45
Rot. Bonds5

About 3-(1-methoxypropan-2-yl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea

3-(1-methoxypropan-2-yl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea (PubChem CID 116508868) has the molecular formula C10H19N5OS and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-(1-methoxypropan-2-yl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(1-methoxypropan-2-yl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea
PubChem CID116508868
Molecular FormulaC10H19N5OS
Molecular Weight257.36 g/mol
Exact Mass257.13
IUPAC Name3-(1-methoxypropan-2-yl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea
SMILESCOCC(C)NC(=S)N(C)Cc1n[nH]c(C)n1
InChIInChI=1S/C10H19N5OS/c1-7(6-16-4)11-10(17)15(3)5-9-12-8(2)13-14-9/h7H,5-6H2,1-4H3,(H,11,17)(H,12,13,14)
InChIKeyWVBAMVVWTGVXRX-UHFFFAOYSA-N
XLogP0.45
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea
CID 116508871
3-(1-methoxypropan-2-yl)-1-methyl-1-(1,3-thiazol-4-ylmethyl)thiourea
CID 47950516
3-(1-methoxypropan-2-yl)-1-methyl-1-(thiophen-2-ylmethyl)thiourea
CID 115570922
1-[(2S)-1-methoxypropan-2-yl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea
CID 118787319
3-(1-methoxypropan-2-yl)-1-methyl-1-(2-methylsulfanylethyl)thiourea
CID 115687485
2-hydroxy-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]guanidine
CID 77045933
4-amino-N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butanamide
CID 80545123
2-methoxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]ethanesulfonamide
CID 64510168
1-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)-1-methylthiourea
CID 115587822
3-(1-methoxypropan-2-yl)-1-methyl-1-pentan-2-ylthiourea
CID 115580720
3-amino-3-hydroxyimino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propanamide
CID 77045913
3,6-dichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridazine-4-carboxamide
CID 64512743

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxypropan-2-yl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea?
The IUPAC name of 3-(1-methoxypropan-2-yl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea (CID 116508868) is 3-(1-methoxypropan-2-yl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea.
What is the SMILES notation for 3-(1-methoxypropan-2-yl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea?
The canonical SMILES for 3-(1-methoxypropan-2-yl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea is COCC(C)NC(=S)N(C)Cc1n[nH]c(C)n1.
What is the InChIKey of 3-(1-methoxypropan-2-yl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea?
The InChIKey is WVBAMVVWTGVXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N5OS/c1-7(6-16-4)11-10(17)15(3)5-9-12-8(2)13-14-9/h7H,5-6H2,1-4H3,(H,11,17)(H,12,13,14).
What are the key properties of 3-(1-methoxypropan-2-yl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea?
3-(1-methoxypropan-2-yl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea has a molecular weight of 257.36 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxypropan-2-yl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea is sourced from PubChem (CID 116508868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).