N-allyl-N'-2,1,3-benzothiadiazol-5-ylthiourea

C10H10N4S2 — CID 2300643

IUPAC1-(2,1,3-benzothiadiazol-5-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NC1=CC2=NSN=C2C=C1
InChIInChI=1S/C10H10N4S2/c1-2-5-11-10(15)12-7-3-4-8-9(6-7)14-16-13-8/h2-4,6H,1,5H2,(H2,11,12,15)
InChIKeyPOWSCUSRTQLTBY-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.00
Rot. Bonds3

About N-allyl-N'-2,1,3-benzothiadiazol-5-ylthiourea

N-allyl-N'-2,1,3-benzothiadiazol-5-ylthiourea (PubChem CID 2300643) has the molecular formula C10H10N4S2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-yl)-3-prop-2-enylthiourea.

Molecular Properties

Compound NameN-allyl-N'-2,1,3-benzothiadiazol-5-ylthiourea
PubChem CID2300643
Molecular FormulaC10H10N4S2
Molecular Weight250.30 g/mol
Exact Mass250.03
IUPAC Name1-(2,1,3-benzothiadiazol-5-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NC1=CC2=NSN=C2C=C1
InChIInChI=1S/C10H10N4S2/c1-2-5-11-10(15)12-7-3-4-8-9(6-7)14-16-13-8/h2-4,6H,1,5H2,(H2,11,12,15)
InChIKeyPOWSCUSRTQLTBY-UHFFFAOYSA-N
XLogP2.00
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity272

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(2,1,3-Benzothiadiazol-4-yl)-3-phenylurea
CID 748227
3-(2,1,3-Benzothiadiazol-5-yl)-1,1-di(propan-2-yl)urea
CID 1072934
1-(2,1,3-Benzothiadiazol-5-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea
CID 778344
N-2,1,3-benzothiadiazol-5-yl-N'-cyclohexylthiourea
CID 804023
N-2,1,3-benzothiadiazol-5-yl-1-piperidinecarboxamide
CID 804116
N-2,1,3-benzothiadiazol-5-yl-1-piperidinecarbothioamide
CID 804205
N-2,1,3-benzothiadiazol-5-yl-1-azepanecarboxamide
CID 804374
1-Benzo[1,2,5]thiadiazol-5-yl-3-cyclohexyl-urea
CID 1072944
1-(2,1,3-Benzothiadiazol-5-yl)-3-(2-hydroxyethyl)urea
CID 3149528
N-2,1,3-benzothiadiazol-5-yl-N'-(2-hydroxyethyl)thiourea
CID 3354766
N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide
CID 6621516
N,N-diallyl-N'-2,1,3-benzothiadiazol-5-ylthiourea
CID 4177514

Frequently Asked Questions

What is the IUPAC name of N-allyl-N'-2,1,3-benzothiadiazol-5-ylthiourea?
The IUPAC name of N-allyl-N'-2,1,3-benzothiadiazol-5-ylthiourea (CID 2300643) is 1-(2,1,3-benzothiadiazol-5-yl)-3-prop-2-enylthiourea.
What is the SMILES notation for N-allyl-N'-2,1,3-benzothiadiazol-5-ylthiourea?
The canonical SMILES for N-allyl-N'-2,1,3-benzothiadiazol-5-ylthiourea is C=CCNC(=S)NC1=CC2=NSN=C2C=C1.
What is the InChIKey of N-allyl-N'-2,1,3-benzothiadiazol-5-ylthiourea?
The InChIKey is POWSCUSRTQLTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4S2/c1-2-5-11-10(15)12-7-3-4-8-9(6-7)14-16-13-8/h2-4,6H,1,5H2,(H2,11,12,15).
What are the key properties of N-allyl-N'-2,1,3-benzothiadiazol-5-ylthiourea?
N-allyl-N'-2,1,3-benzothiadiazol-5-ylthiourea has a molecular weight of 250.30 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-allyl-N'-2,1,3-benzothiadiazol-5-ylthiourea is sourced from PubChem (CID 2300643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).