1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-phenylthiourea

C14H18N4S2 — CID 4763312

IUPAC1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-phenylthiourea
SMILESCCC(CC)c1nnc(NC(=S)Nc2ccccc2)s1
InChIInChI=1S/C14H18N4S2/c1-3-10(4-2)12-17-18-14(20-12)16-13(19)15-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3,(H2,15,16,18,19)
InChIKeyWMMYWDFRMSORCC-UHFFFAOYSA-N
MW306.46 g/mol
LogP4.25
Rot. Bonds5

About 1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-phenylthiourea

1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-phenylthiourea (PubChem CID 4763312) has the molecular formula C14H18N4S2 and a molecular weight of 306.46 g/mol. Its IUPAC name is 1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-phenylthiourea
PubChem CID4763312
Molecular FormulaC14H18N4S2
Molecular Weight306.46 g/mol
Exact Mass306.10
IUPAC Name1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-phenylthiourea
SMILESCCC(CC)c1nnc(NC(=S)Nc2ccccc2)s1
InChIInChI=1S/C14H18N4S2/c1-3-10(4-2)12-17-18-14(20-12)16-13(19)15-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3,(H2,15,16,18,19)
InChIKeyWMMYWDFRMSORCC-UHFFFAOYSA-N
XLogP4.25
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 54.25
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

N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 1086879
2-amino-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-phenylpropanamide;hydrochloride
CID 120586738
1-[2-(dimethylamino)-1-phenylethyl]-3-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)urea
CID 112825287
N-[3-oxo-3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
CID 17154580
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4-(propanoylamino)benzamide
CID 17257379
N-[4-oxo-4-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide
CID 24668127
4-(2-ethylbutanoylamino)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 17309269
1-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea
CID 155927238
4-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 2675853
4-bromo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 2675832
4-fluoro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 1086860
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18089719

Frequently Asked Questions

What is the IUPAC name of 1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-phenylthiourea?
The IUPAC name of 1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-phenylthiourea (CID 4763312) is 1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-phenylthiourea?
The canonical SMILES for 1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-phenylthiourea is CCC(CC)c1nnc(NC(=S)Nc2ccccc2)s1.
What is the InChIKey of 1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-phenylthiourea?
The InChIKey is WMMYWDFRMSORCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S2/c1-3-10(4-2)12-17-18-14(20-12)16-13(19)15-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3,(H2,15,16,18,19).
What are the key properties of 1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-phenylthiourea?
1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-phenylthiourea has a molecular weight of 306.46 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-phenylthiourea is sourced from PubChem (CID 4763312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).