[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]thiourea

C9H9N5S2 — CID 87683269

IUPAC[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]thiourea
SMILESNC(=S)Nc1cccc(-c2nnc(N)s2)c1
InChIInChI=1S/C9H9N5S2/c10-8(15)12-6-3-1-2-5(4-6)7-13-14-9(11)16-7/h1-4H,(H2,11,14)(H3,10,12,15)
InChIKeyKGLSCEIJKDEMOL-UHFFFAOYSA-N
MW251.34 g/mol
LogP1.44
Rot. Bonds2

About [3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]thiourea

[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]thiourea (PubChem CID 87683269) has the molecular formula C9H9N5S2 and a molecular weight of 251.34 g/mol. Its IUPAC name is [3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]thiourea.

Molecular Properties

Compound Name[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]thiourea
PubChem CID87683269
Molecular FormulaC9H9N5S2
Molecular Weight251.34 g/mol
Exact Mass251.03
IUPAC Name[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]thiourea
SMILESNC(=S)Nc1cccc(-c2nnc(N)s2)c1
InChIInChI=1S/C9H9N5S2/c10-8(15)12-6-3-1-2-5(4-6)7-13-14-9(11)16-7/h1-4H,(H2,11,14)(H3,10,12,15)
InChIKeyKGLSCEIJKDEMOL-UHFFFAOYSA-N
XLogP1.44
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.34
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)phenyl]thiourea
CID 169358392
5-(3-phenoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 4616762
(3-chlorophenyl)thiourea
CID 2734794
4-[[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]iminomethyl]phenol
CID 137088957
(3-amino-4-bromophenyl)thiourea
CID 91875495
2-[3-(carbamothioylamino)phenyl]quinoline-4-carboxylic acid
CID 169357218
[3-(difluoromethyl)phenyl]thiourea
CID 118556287
5-amino-N-(3-bromophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80616226
hydroperoxy-oxido-oxophosphanium;molecular hydrogen;5-phenyl-1,3,4-thiadiazol-2-amine
CID 161469949
[3-(1-hydroxyethyl)phenyl]thiourea
CID 87682391
sodium;hydride;phenylthiourea
CID 174376840
5-(3-iodo-4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 130052804

Frequently Asked Questions

What is the IUPAC name of [3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]thiourea?
The IUPAC name of [3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]thiourea (CID 87683269) is [3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]thiourea.
What is the SMILES notation for [3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]thiourea?
The canonical SMILES for [3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]thiourea is NC(=S)Nc1cccc(-c2nnc(N)s2)c1.
What is the InChIKey of [3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]thiourea?
The InChIKey is KGLSCEIJKDEMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5S2/c10-8(15)12-6-3-1-2-5(4-6)7-13-14-9(11)16-7/h1-4H,(H2,11,14)(H3,10,12,15).
What are the key properties of [3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]thiourea?
[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]thiourea has a molecular weight of 251.34 g/mol, XLogP of 1.44, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]thiourea is sourced from PubChem (CID 87683269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).