1-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-(3-phenylpropylcarbamoyl)urea

C21H24N4O2S2 — CID 52946516

IUPAC1-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-(3-phenylpropylcarbamoyl)urea
SMILESO=C(NCCCSc1nc2ccccc2s1)NC(=O)NCCCc1ccccc1
InChIInChI=1S/C21H24N4O2S2/c26-19(22-13-6-10-16-8-2-1-3-9-16)25-20(27)23-14-7-15-28-21-24-17-11-4-5-12-18(17)29-21/h1-5,8-9,11-12H,6-7,10,13-15H2,(H3,22,23,25,26,27)
InChIKeySRFZHXDEBNAWPF-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.42
Rot. Bonds9

About 1-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-(3-phenylpropylcarbamoyl)urea

1-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-(3-phenylpropylcarbamoyl)urea (PubChem CID 52946516) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-(3-phenylpropylcarbamoyl)urea.

Molecular Properties

Compound Name1-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-(3-phenylpropylcarbamoyl)urea
PubChem CID52946516
Molecular FormulaC21H24N4O2S2
Molecular Weight428.58 g/mol
Exact Mass428.13
IUPAC Name1-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-(3-phenylpropylcarbamoyl)urea
SMILESO=C(NCCCSc1nc2ccccc2s1)NC(=O)NCCCc1ccccc1
InChIInChI=1S/C21H24N4O2S2/c26-19(22-13-6-10-16-8-2-1-3-9-16)25-20(27)23-14-7-15-28-21-24-17-11-4-5-12-18(17)29-21/h1-5,8-9,11-12H,6-7,10,13-15H2,(H3,22,23,25,26,27)
InChIKeySRFZHXDEBNAWPF-UHFFFAOYSA-N
XLogP4.42
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 9081806
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzylacetamide
CID 687277
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(pyridin-4-ylmethyl)butanamide
CID 9113227
N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]cyclopropanamine
CID 60648664
3-(1,3-benzothiazol-2-ylsulfanyl)propyl 2-chloroacetate
CID 156786686
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide
CID 7969044
benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 7191456
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-hydroxyhexyl)acetamide
CID 103919016
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide
CID 2109065
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-(3-phenylpropylcarbamoyl)urea?
The IUPAC name of 1-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-(3-phenylpropylcarbamoyl)urea (CID 52946516) is 1-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-(3-phenylpropylcarbamoyl)urea.
What is the SMILES notation for 1-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-(3-phenylpropylcarbamoyl)urea?
The canonical SMILES for 1-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-(3-phenylpropylcarbamoyl)urea is O=C(NCCCSc1nc2ccccc2s1)NC(=O)NCCCc1ccccc1.
What is the InChIKey of 1-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-(3-phenylpropylcarbamoyl)urea?
The InChIKey is SRFZHXDEBNAWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c26-19(22-13-6-10-16-8-2-1-3-9-16)25-20(27)23-14-7-15-28-21-24-17-11-4-5-12-18(17)29-21/h1-5,8-9,11-12H,6-7,10,13-15H2,(H3,22,23,25,26,27).
What are the key properties of 1-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-(3-phenylpropylcarbamoyl)urea?
1-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-(3-phenylpropylcarbamoyl)urea has a molecular weight of 428.58 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-(3-phenylpropylcarbamoyl)urea is sourced from PubChem (CID 52946516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).