3-(carbamoylamino)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide

C14H18N4O2S2 — CID 57340472

IUPAC3-(carbamoylamino)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide
SMILESCCCSc1nc2ccc(NC(=O)CCNC(N)=O)cc2s1
InChIInChI=1S/C14H18N4O2S2/c1-2-7-21-14-18-10-4-3-9(8-11(10)22-14)17-12(19)5-6-16-13(15)20/h3-4,8H,2,5-7H2,1H3,(H,17,19)(H3,15,16,20)
InChIKeyBVTLJYZGVOIQHN-UHFFFAOYSA-N
MW338.46 g/mol
LogP2.80
Rot. Bonds7

About 3-(carbamoylamino)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide

3-(carbamoylamino)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide (PubChem CID 57340472) has the molecular formula C14H18N4O2S2 and a molecular weight of 338.46 g/mol. Its IUPAC name is 3-(carbamoylamino)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide.

Molecular Properties

Compound Name3-(carbamoylamino)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide
PubChem CID57340472
Molecular FormulaC14H18N4O2S2
Molecular Weight338.46 g/mol
Exact Mass338.09
IUPAC Name3-(carbamoylamino)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide
SMILESCCCSc1nc2ccc(NC(=O)CCNC(N)=O)cc2s1
InChIInChI=1S/C14H18N4O2S2/c1-2-7-21-14-18-10-4-3-9(8-11(10)22-14)17-12(19)5-6-16-13(15)20/h3-4,8H,2,5-7H2,1H3,(H,17,19)(H3,15,16,20)
InChIKeyBVTLJYZGVOIQHN-UHFFFAOYSA-N
XLogP2.80
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-Methyl-6-benzothiazolyl)acetamide
CID 596481
N-(2-amino-1,3-benzothiazol-6-yl)acetamide
CID 231904
2-(6-Aminobenzothiazol-2-ylthio)-1-morpholin-4-ylethan-1-one
CID 728689
2-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclopentylacetamide
CID 755801
Methyl 2-(6-aminobenzothiazol-2-ylthio)acetate
CID 760825
N-(2-Methyl-1,3-Benzothiazol-6-Yl)-3-Ureido-Propanamide
CID 47116597
N-(2-methyl-1,3-benzothiazol-6-yl)-2-phenylsulfanylacetamide
CID 2529752
1-(2-Amino-1,3-benzothiazol-6-yl)-3-cyclohexylurea
CID 162383157
2-(Benzothiazolylthio)acetamide
CID 716336
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 3119640
N-[2-(methylamino)-1,3-benzothiazol-6-yl]acetamide
CID 45077712
N~3~-(Ethylcarbamoyl)-N-(2-Methyl-1,3-Benzothiazol-6-Yl)-Beta-Alaninamide
CID 56844252

Frequently Asked Questions

What is the IUPAC name of 3-(carbamoylamino)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide?
The IUPAC name of 3-(carbamoylamino)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide (CID 57340472) is 3-(carbamoylamino)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide.
What is the SMILES notation for 3-(carbamoylamino)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide?
The canonical SMILES for 3-(carbamoylamino)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide is CCCSc1nc2ccc(NC(=O)CCNC(N)=O)cc2s1.
What is the InChIKey of 3-(carbamoylamino)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide?
The InChIKey is BVTLJYZGVOIQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S2/c1-2-7-21-14-18-10-4-3-9(8-11(10)22-14)17-12(19)5-6-16-13(15)20/h3-4,8H,2,5-7H2,1H3,(H,17,19)(H3,15,16,20).
What are the key properties of 3-(carbamoylamino)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide?
3-(carbamoylamino)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide has a molecular weight of 338.46 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamoylamino)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide is sourced from PubChem (CID 57340472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).