1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea

C16H17N3OS2 — CID 33421773

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea
SMILESCc1ccsc1CNC(=O)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C16H17N3OS2/c1-11-7-8-21-14(11)9-17-16(20)19(2)10-15-18-12-5-3-4-6-13(12)22-15/h3-8H,9-10H2,1-2H3,(H,17,20)
InChIKeyKDJRULXYJBCPFE-UHFFFAOYSA-N
MW331.47 g/mol
LogP4.01
Rot. Bonds4

About 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea

1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea (PubChem CID 33421773) has the molecular formula C16H17N3OS2 and a molecular weight of 331.47 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea
PubChem CID33421773
Molecular FormulaC16H17N3OS2
Molecular Weight331.47 g/mol
Exact Mass331.08
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea
SMILESCc1ccsc1CNC(=O)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C16H17N3OS2/c1-11-7-8-21-14(11)9-17-16(20)19(2)10-15-18-12-5-3-4-6-13(12)22-15/h3-8H,9-10H2,1-2H3,(H,17,20)
InChIKeyKDJRULXYJBCPFE-UHFFFAOYSA-N
XLogP4.01
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(1,3-thiazol-2-yl)urea
CID 47148467
3-(1,3-benzothiazol-2-ylmethyl)-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea
CID 95133735
1-[(4-ethylphenyl)methyl]-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea
CID 33421833
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 110015486
1,1-dimethyl-3-[(3-methylthiophen-2-yl)methyl]urea
CID 115579180
1-(1,3-benzothiazol-2-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-methylurea
CID 78874737
1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 134006380
1-(1,3-benzothiazol-2-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
CID 30938717
N-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-N,5-dimethylthiophene-2-carboxamide
CID 9393068
N-(1,3-benzothiazol-2-ylmethyl)-4-benzoyl-N-methylbenzamide
CID 18117572
N-(1,3-benzothiazol-2-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60672956

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea (CID 33421773) is 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea is Cc1ccsc1CNC(=O)N(C)Cc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea?
The InChIKey is KDJRULXYJBCPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS2/c1-11-7-8-21-14(11)9-17-16(20)19(2)10-15-18-12-5-3-4-6-13(12)22-15/h3-8H,9-10H2,1-2H3,(H,17,20).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea?
1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea has a molecular weight of 331.47 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 33421773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).