3-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea

C14H18N4OS2 — CID 95969271

IUPAC3-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
SMILESC[C@H](NC(=O)N(C)Cc1nccs1)c1csc(C2CC2)n1
InChIInChI=1S/C14H18N4OS2/c1-9(11-8-21-13(17-11)10-3-4-10)16-14(19)18(2)7-12-15-5-6-20-12/h5-6,8-10H,3-4,7H2,1-2H3,(H,16,19)/t9-/m0/s1
InChIKeyFJMIRCPSGQUQBR-VIFPVBQESA-N
MW322.46 g/mol
LogP3.38
Rot. Bonds5

About 3-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea

3-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea (PubChem CID 95969271) has the molecular formula C14H18N4OS2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 3-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea.

Molecular Properties

Compound Name3-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
PubChem CID95969271
Molecular FormulaC14H18N4OS2
Molecular Weight322.46 g/mol
Exact Mass322.09
IUPAC Name3-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
SMILESC[C@H](NC(=O)N(C)Cc1nccs1)c1csc(C2CC2)n1
InChIInChI=1S/C14H18N4OS2/c1-9(11-8-21-13(17-11)10-3-4-10)16-14(19)18(2)7-12-15-5-6-20-12/h5-6,8-10H,3-4,7H2,1-2H3,(H,16,19)/t9-/m0/s1
InChIKeyFJMIRCPSGQUQBR-VIFPVBQESA-N
XLogP3.38
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1R)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
CID 95969272
1-methyl-1-(1,3-thiazol-2-ylmethyl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea
CID 164642240
1-methyl-1-(1,3-thiazol-2-ylmethyl)-3-(1,1,1-trifluoropropan-2-yl)urea
CID 131891024
N-[4-[(1R)-1-[[methyl(1,3-thiazol-2-ylmethyl)carbamoyl]amino]ethyl]phenyl]propanamide
CID 95968967
3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
CID 75375789
(3aR,7aR)-N-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 129434872
N-methyl-3-piperidin-4-yl-N-(1,3-thiazol-2-ylmethyl)butanamide
CID 119891621
1-[(1R)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea
CID 97021499
1-methyl-3-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea
CID 95969174
1-[(1R)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]urea
CID 95905111
1-amino-N-methyl-N-(1,3-thiazol-2-ylmethyl)cyclopropane-1-carboxamide
CID 119891584
(3S)-1-(cyclopropanecarbonyl)-N-[(1R)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide
CID 97212992

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea?
The IUPAC name of 3-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea (CID 95969271) is 3-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea.
What is the SMILES notation for 3-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea?
The canonical SMILES for 3-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea is C[C@H](NC(=O)N(C)Cc1nccs1)c1csc(C2CC2)n1.
What is the InChIKey of 3-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea?
The InChIKey is FJMIRCPSGQUQBR-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18N4OS2/c1-9(11-8-21-13(17-11)10-3-4-10)16-14(19)18(2)7-12-15-5-6-20-12/h5-6,8-10H,3-4,7H2,1-2H3,(H,16,19)/t9-/m0/s1.
What are the key properties of 3-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea?
3-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea has a molecular weight of 322.46 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea is sourced from PubChem (CID 95969271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).