3-(1-butyltetrazol-5-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea

C12H18N6OS — CID 31126040

IUPAC3-(1-butyltetrazol-5-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea
SMILESCCCCn1nnnc1NC(=O)N(C)Cc1ccsc1
InChIInChI=1S/C12H18N6OS/c1-3-4-6-18-11(14-15-16-18)13-12(19)17(2)8-10-5-7-20-9-10/h5,7,9H,3-4,6,8H2,1-2H3,(H,13,14,16,19)
InChIKeyJLZVNYJMJXOKED-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.20
Rot. Bonds6

About 3-(1-butyltetrazol-5-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea

3-(1-butyltetrazol-5-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea (PubChem CID 31126040) has the molecular formula C12H18N6OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-(1-butyltetrazol-5-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea.

Molecular Properties

Compound Name3-(1-butyltetrazol-5-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea
PubChem CID31126040
Molecular FormulaC12H18N6OS
Molecular Weight294.38 g/mol
Exact Mass294.13
IUPAC Name3-(1-butyltetrazol-5-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea
SMILESCCCCn1nnnc1NC(=O)N(C)Cc1ccsc1
InChIInChI=1S/C12H18N6OS/c1-3-4-6-18-11(14-15-16-18)13-12(19)17(2)8-10-5-7-20-9-10/h5,7,9H,3-4,6,8H2,1-2H3,(H,13,14,16,19)
InChIKeyJLZVNYJMJXOKED-UHFFFAOYSA-N
XLogP2.20
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea
CID 115574006
1-propyl-N-(thiophen-3-ylmethyl)tetrazol-5-amine
CID 4726983
3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea
CID 46992212
1-ethyl-N-(thiophen-3-ylmethyl)tetrazol-5-amine
CID 4727838
1-methyl-3-propan-2-yl-1-(thiophen-3-ylmethyl)urea
CID 53016506
(2R)-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid
CID 107566204
2-[2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]phenyl]acetamide
CID 51080423
1-methyl-3-naphthalen-1-yl-1-(thiophen-3-ylmethyl)urea
CID 17467272
3-[4-(1-hydroxyethyl)phenyl]-1-methyl-1-(thiophen-3-ylmethyl)urea
CID 61341427
4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 61196988
2-ethyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 79804142
1-methyl-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-1-(thiophen-3-ylmethyl)urea
CID 47050439

Frequently Asked Questions

What is the IUPAC name of 3-(1-butyltetrazol-5-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea?
The IUPAC name of 3-(1-butyltetrazol-5-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea (CID 31126040) is 3-(1-butyltetrazol-5-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea.
What is the SMILES notation for 3-(1-butyltetrazol-5-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea?
The canonical SMILES for 3-(1-butyltetrazol-5-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea is CCCCn1nnnc1NC(=O)N(C)Cc1ccsc1.
What is the InChIKey of 3-(1-butyltetrazol-5-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea?
The InChIKey is JLZVNYJMJXOKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6OS/c1-3-4-6-18-11(14-15-16-18)13-12(19)17(2)8-10-5-7-20-9-10/h5,7,9H,3-4,6,8H2,1-2H3,(H,13,14,16,19).
What are the key properties of 3-(1-butyltetrazol-5-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea?
3-(1-butyltetrazol-5-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea has a molecular weight of 294.38 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butyltetrazol-5-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea is sourced from PubChem (CID 31126040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).