1-(1,3-benzothiazol-2-ylmethyl)-1-cyclopropyl-3-(3-methyl-4-pyridinyl)urea

C18H18N4OS — CID 138028082

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-1-cyclopropyl-3-(3-methyl-4-pyridinyl)urea
SMILESCc1cnccc1NC(=O)N(Cc1nc2ccccc2s1)C1CC1
InChIInChI=1S/C18H18N4OS/c1-12-10-19-9-8-14(12)21-18(23)22(13-6-7-13)11-17-20-15-4-2-3-5-16(15)24-17/h2-5,8-10,13H,6-7,11H2,1H3,(H,19,21,23)
InChIKeyGCGMACGYXVJZDQ-UHFFFAOYSA-N
MW338.44 g/mol
LogP4.20
Rot. Bonds4

About 1-(1,3-benzothiazol-2-ylmethyl)-1-cyclopropyl-3-(3-methyl-4-pyridinyl)urea

1-(1,3-benzothiazol-2-ylmethyl)-1-cyclopropyl-3-(3-methyl-4-pyridinyl)urea (PubChem CID 138028082) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-1-cyclopropyl-3-(3-methyl-4-pyridinyl)urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-1-cyclopropyl-3-(3-methyl-4-pyridinyl)urea
PubChem CID138028082
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-1-cyclopropyl-3-(3-methyl-4-pyridinyl)urea
SMILESCc1cnccc1NC(=O)N(Cc1nc2ccccc2s1)C1CC1
InChIInChI=1S/C18H18N4OS/c1-12-10-19-9-8-14(12)21-18(23)22(13-6-7-13)11-17-20-15-4-2-3-5-16(15)24-17/h2-5,8-10,13H,6-7,11H2,1H3,(H,19,21,23)
InChIKeyGCGMACGYXVJZDQ-UHFFFAOYSA-N
XLogP4.20
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
3-(1,3-benzothiazol-2-yl)-1-cyclopropyl-1-(furan-2-ylmethyl)urea
CID 43053214
1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea
CID 72864955
1-(1,3-benzothiazol-2-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-methylurea
CID 78874737
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclooctanamine
CID 75445228
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
1,3-benzothiazol-2-ylmethyl-methyl-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 8801475
1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(1,3-thiazol-2-yl)urea
CID 47148467
1,3-benzothiazol-2-ylmethyl(cyclopropylmethyl)carbamic acid
CID 89478773
(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-cyclopropyl-2-phenylacetamide
CID 8803422
N-[3-(1,3-benzothiazole-2-carbonylamino)-4-pyridinyl]-1,3-benzothiazole-2-carboxamide
CID 3308592

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-1-cyclopropyl-3-(3-methyl-4-pyridinyl)urea?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-1-cyclopropyl-3-(3-methyl-4-pyridinyl)urea (CID 138028082) is 1-(1,3-benzothiazol-2-ylmethyl)-1-cyclopropyl-3-(3-methyl-4-pyridinyl)urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-1-cyclopropyl-3-(3-methyl-4-pyridinyl)urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-1-cyclopropyl-3-(3-methyl-4-pyridinyl)urea is Cc1cnccc1NC(=O)N(Cc1nc2ccccc2s1)C1CC1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-1-cyclopropyl-3-(3-methyl-4-pyridinyl)urea?
The InChIKey is GCGMACGYXVJZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-12-10-19-9-8-14(12)21-18(23)22(13-6-7-13)11-17-20-15-4-2-3-5-16(15)24-17/h2-5,8-10,13H,6-7,11H2,1H3,(H,19,21,23).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-1-cyclopropyl-3-(3-methyl-4-pyridinyl)urea?
1-(1,3-benzothiazol-2-ylmethyl)-1-cyclopropyl-3-(3-methyl-4-pyridinyl)urea has a molecular weight of 338.44 g/mol, XLogP of 4.20, 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-cyclopropyl-3-(3-methyl-4-pyridinyl)urea is sourced from PubChem (CID 138028082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).