1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea

C11H12N4S2 — CID 2739234

IUPAC1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea
SMILESCNC(=S)NCc1ccc(-c2csnn2)cc1
InChIInChI=1S/C11H12N4S2/c1-12-11(16)13-6-8-2-4-9(5-3-8)10-7-17-15-14-10/h2-5,7H,6H2,1H3,(H2,12,13,16)
InChIKeyKQKXOBCDPFPSBC-UHFFFAOYSA-N
MW264.38 g/mol
LogP1.80
Rot. Bonds3

About 1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea

1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea (PubChem CID 2739234) has the molecular formula C11H12N4S2 and a molecular weight of 264.38 g/mol. Its IUPAC name is 1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea
PubChem CID2739234
Molecular FormulaC11H12N4S2
Molecular Weight264.38 g/mol
Exact Mass264.05
IUPAC Name1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea
SMILESCNC(=S)NCc1ccc(-c2csnn2)cc1
InChIInChI=1S/C11H12N4S2/c1-12-11(16)13-6-8-2-4-9(5-3-8)10-7-17-15-14-10/h2-5,7H,6H2,1H3,(H2,12,13,16)
InChIKeyKQKXOBCDPFPSBC-UHFFFAOYSA-N
XLogP1.80
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea?
The IUPAC name of 1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea (CID 2739234) is 1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea?
The canonical SMILES for 1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea is CNC(=S)NCc1ccc(-c2csnn2)cc1.
What is the InChIKey of 1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea?
The InChIKey is KQKXOBCDPFPSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S2/c1-12-11(16)13-6-8-2-4-9(5-3-8)10-7-17-15-14-10/h2-5,7H,6H2,1H3,(H2,12,13,16).
What are the key properties of 1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea?
1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea has a molecular weight of 264.38 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]thiourea is sourced from PubChem (CID 2739234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).