1-(2-methylprop-2-enyl)-3-(1H-1,2,4-triazol-5-yl)thiourea

C7H11N5S — CID 4243256

IUPAC1-(2-methylprop-2-enyl)-3-(1H-1,2,4-triazol-5-yl)thiourea
SMILESC=C(C)CNC(=S)Nc1ncn[nH]1
InChIInChI=1S/C7H11N5S/c1-5(2)3-8-7(13)11-6-9-4-10-12-6/h4H,1,3H2,2H3,(H3,8,9,10,11,12,13)
InChIKeyKHLHXHNGWCBHQE-UHFFFAOYSA-N
MW197.27 g/mol
LogP0.67
Rot. Bonds3

About 1-(2-methylprop-2-enyl)-3-(1H-1,2,4-triazol-5-yl)thiourea

1-(2-methylprop-2-enyl)-3-(1H-1,2,4-triazol-5-yl)thiourea (PubChem CID 4243256) has the molecular formula C7H11N5S and a molecular weight of 197.27 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-3-(1H-1,2,4-triazol-5-yl)thiourea.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-3-(1H-1,2,4-triazol-5-yl)thiourea
PubChem CID4243256
Molecular FormulaC7H11N5S
Molecular Weight197.27 g/mol
Exact Mass197.07
IUPAC Name1-(2-methylprop-2-enyl)-3-(1H-1,2,4-triazol-5-yl)thiourea
SMILESC=C(C)CNC(=S)Nc1ncn[nH]1
InChIInChI=1S/C7H11N5S/c1-5(2)3-8-7(13)11-6-9-4-10-12-6/h4H,1,3H2,2H3,(H3,8,9,10,11,12,13)
InChIKeyKHLHXHNGWCBHQE-UHFFFAOYSA-N
XLogP0.67
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.27
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Urea, 1-allyl-2-thio-3-(2H-1,2,4-triazolyl)-
CID 3043397
5-amino-N-(2-methylprop-2-enyl)-1,2,4-triazole-1-carbothioamide
CID 71484987
N-allyl-N'-(4H-1,2,4-triazol-4-yl)thiourea
CID 3099043
1-butyl-3-(1H-1,2,4-triazol-5-yl)thiourea
CID 5382281
N-(2-methylprop-2-enyl)-1H-1,2,4-triazol-5-amine
CID 57847808
1-ethyl-3-(1H-1,2,4-triazol-5-yl)thiourea
CID 58741710
[(2-Methylprop-2-enyl)amino](1,2,4-triazol-4-ylamino)methane-1-thione
CID 5129435
1-(2-Methylpropyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 19687029

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-3-(1H-1,2,4-triazol-5-yl)thiourea?
The IUPAC name of 1-(2-methylprop-2-enyl)-3-(1H-1,2,4-triazol-5-yl)thiourea (CID 4243256) is 1-(2-methylprop-2-enyl)-3-(1H-1,2,4-triazol-5-yl)thiourea.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-3-(1H-1,2,4-triazol-5-yl)thiourea?
The canonical SMILES for 1-(2-methylprop-2-enyl)-3-(1H-1,2,4-triazol-5-yl)thiourea is C=C(C)CNC(=S)Nc1ncn[nH]1.
What is the InChIKey of 1-(2-methylprop-2-enyl)-3-(1H-1,2,4-triazol-5-yl)thiourea?
The InChIKey is KHLHXHNGWCBHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5S/c1-5(2)3-8-7(13)11-6-9-4-10-12-6/h4H,1,3H2,2H3,(H3,8,9,10,11,12,13).
What are the key properties of 1-(2-methylprop-2-enyl)-3-(1H-1,2,4-triazol-5-yl)thiourea?
1-(2-methylprop-2-enyl)-3-(1H-1,2,4-triazol-5-yl)thiourea has a molecular weight of 197.27 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-3-(1H-1,2,4-triazol-5-yl)thiourea is sourced from PubChem (CID 4243256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).