1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea

C17H21N7OS — CID 51946045

IUPAC1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
SMILESCc1nnnn1-c1cccc(NC(=O)NC[C@H](c2ccsc2)N(C)C)c1
InChIInChI=1S/C17H21N7OS/c1-12-20-21-22-24(12)15-6-4-5-14(9-15)19-17(25)18-10-16(23(2)3)13-7-8-26-11-13/h4-9,11,16H,10H2,1-3H3,(H2,18,19,25)/t16-/m1/s1
InChIKeyZRVHXOXGWYKIGY-MRXNPFEDSA-N
MW371.47 g/mol
LogP2.46
Rot. Bonds6

About 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea

1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea (PubChem CID 51946045) has the molecular formula C17H21N7OS and a molecular weight of 371.47 g/mol. Its IUPAC name is 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
PubChem CID51946045
Molecular FormulaC17H21N7OS
Molecular Weight371.47 g/mol
Exact Mass371.15
IUPAC Name1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
SMILESCc1nnnn1-c1cccc(NC(=O)NC[C@H](c2ccsc2)N(C)C)c1
InChIInChI=1S/C17H21N7OS/c1-12-20-21-22-24(12)15-6-4-5-14(9-15)19-17(25)18-10-16(23(2)3)13-7-8-26-11-13/h4-9,11,16H,10H2,1-3H3,(H2,18,19,25)/t16-/m1/s1
InChIKeyZRVHXOXGWYKIGY-MRXNPFEDSA-N
XLogP2.46
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[[2-(dimethylamino)-2-thiophen-3-ylethyl]carbamoylamino]-2-methylphenyl]acetamide
CID 55745225
1-(4-chlorophenyl)-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 16931095
N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-N'-(3-fluorophenyl)oxamide
CID 40847938
1-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]urea
CID 51946012
1-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
CID 55697872
1-(3,5-dimethoxyphenyl)-3-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 30606334
1-(1,3-benzodioxol-5-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 30606295
(2R)-2-(dimethylamino)-2-(4-fluorophenyl)-N-[3-(5-methyltetrazol-1-yl)phenyl]acetamide
CID 92613812
1-[4-[methyl-[(4-methylphenyl)methyl]amino]butyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
CID 143448051
1-[2-(2,3-difluorophenyl)ethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
CID 75463706
2-hydroxy-N-[3-(5-methyltetrazol-1-yl)phenyl]-2-phenylacetamide
CID 111432358
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
CID 46592151

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea?
The IUPAC name of 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea (CID 51946045) is 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea.
What is the SMILES notation for 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea?
The canonical SMILES for 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea is Cc1nnnn1-c1cccc(NC(=O)NC[C@H](c2ccsc2)N(C)C)c1.
What is the InChIKey of 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea?
The InChIKey is ZRVHXOXGWYKIGY-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H21N7OS/c1-12-20-21-22-24(12)15-6-4-5-14(9-15)19-17(25)18-10-16(23(2)3)13-7-8-26-11-13/h4-9,11,16H,10H2,1-3H3,(H2,18,19,25)/t16-/m1/s1.
What are the key properties of 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea?
1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea has a molecular weight of 371.47 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea is sourced from PubChem (CID 51946045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).