1-[2-(dimethylamino)ethyl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea

C15H21N5OS — CID 75500132

IUPAC1-[2-(dimethylamino)ethyl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCc1ccc(Cc2nnc(NC(=O)NCCN(C)C)s2)cc1
InChIInChI=1S/C15H21N5OS/c1-11-4-6-12(7-5-11)10-13-18-19-15(22-13)17-14(21)16-8-9-20(2)3/h4-7H,8-10H2,1-3H3,(H2,16,17,19,21)
InChIKeyJPPSXMIUQOJCNF-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.12
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea

1-[2-(dimethylamino)ethyl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 75500132) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID75500132
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCc1ccc(Cc2nnc(NC(=O)NCCN(C)C)s2)cc1
InChIInChI=1S/C15H21N5OS/c1-11-4-6-12(7-5-11)10-13-18-19-15(22-13)17-14(21)16-8-9-20(2)3/h4-7H,8-10H2,1-3H3,(H2,16,17,19,21)
InChIKeyJPPSXMIUQOJCNF-UHFFFAOYSA-N
XLogP2.12
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-pyridin-3-ylethyl)urea
CID 39733189
2-chloro-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 170911206
3-[methyl-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]amino]propanoic acid
CID 122079786
1-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]urea
CID 46989161
1-amino-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide;hydrochloride
CID 119777341
1-(4-methylphenyl)-3-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1320470
(2S)-2-amino-3,3-dimethyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 119777368
2-methoxy-2-methyl-3-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropanoic acid
CID 138033239
2-amino-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]pentanamide;hydrochloride
CID 119319962
(2S,4S)-2-methyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 120631372
1-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122079781
1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 39782327

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea (CID 75500132) is 1-[2-(dimethylamino)ethyl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea is Cc1ccc(Cc2nnc(NC(=O)NCCN(C)C)s2)cc1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is JPPSXMIUQOJCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-11-4-6-12(7-5-11)10-13-18-19-15(22-13)17-14(21)16-8-9-20(2)3/h4-7H,8-10H2,1-3H3,(H2,16,17,19,21).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea?
1-[2-(dimethylamino)ethyl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 319.43 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 75500132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).