1-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-propan-2-ylthiourea

C14H18N4OS2 — CID 7978198

IUPAC1-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NNC(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C14H18N4OS2/c1-9(2)15-14(20)18-17-12(19)7-8-13-16-10-5-3-4-6-11(10)21-13/h3-6,9H,7-8H2,1-2H3,(H,17,19)(H2,15,18,20)
InChIKeySNMWOIWMLSYJQQ-UHFFFAOYSA-N
MW322.46 g/mol
LogP2.13
Rot. Bonds4

About 1-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-propan-2-ylthiourea

1-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-propan-2-ylthiourea (PubChem CID 7978198) has the molecular formula C14H18N4OS2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-propan-2-ylthiourea
PubChem CID7978198
Molecular FormulaC14H18N4OS2
Molecular Weight322.46 g/mol
Exact Mass322.09
IUPAC Name1-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NNC(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C14H18N4OS2/c1-9(2)15-14(20)18-17-12(19)7-8-13-16-10-5-3-4-6-11(10)21-13/h3-6,9H,7-8H2,1-2H3,(H,17,19)(H2,15,18,20)
InChIKeySNMWOIWMLSYJQQ-UHFFFAOYSA-N
XLogP2.13
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid
CID 43360732
(2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid
CID 79009269
3-(1,3-benzothiazol-2-yl)-N-(1,1-diphenylpropan-2-yl)propanamide
CID 46432000
3-(1,3-benzothiazol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]propanamide
CID 18104552
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2498981
(2S)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-phenylacetic acid
CID 94218622
3-(1,3-benzothiazol-2-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 24641041
N'-[3-(1,3-benzothiazol-2-yl)propanoyl]-2-methylfuran-3-carbohydrazide
CID 9472811
[2-(butan-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3549081
3-(1,3-benzothiazol-2-yl)-N'-[2-(2-fluorophenoxy)acetyl]propanehydrazide
CID 9472025
3-(1,3-benzothiazol-2-yl)-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]propanamide
CID 95167825
3-(1,3-benzothiazol-2-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]propanehydrazide
CID 27569374

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-propan-2-ylthiourea (CID 7978198) is 1-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-propan-2-ylthiourea is CC(C)NC(=S)NNC(=O)CCc1nc2ccccc2s1.
What is the InChIKey of 1-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-propan-2-ylthiourea?
The InChIKey is SNMWOIWMLSYJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS2/c1-9(2)15-14(20)18-17-12(19)7-8-13-16-10-5-3-4-6-11(10)21-13/h3-6,9H,7-8H2,1-2H3,(H,17,19)(H2,15,18,20).
What are the key properties of 1-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-propan-2-ylthiourea?
1-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-propan-2-ylthiourea has a molecular weight of 322.46 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-propan-2-ylthiourea is sourced from PubChem (CID 7978198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).