4-(1-methyltetrazol-5-yl)sulfanylbutylthiourea

C7H14N6S2 — CID 163707173

IUPAC4-(1-methyltetrazol-5-yl)sulfanylbutylthiourea
SMILESCn1nnnc1SCCCCNC(N)=S
InChIInChI=1S/C7H14N6S2/c1-13-7(10-11-12-13)15-5-3-2-4-9-6(8)14/h2-5H2,1H3,(H3,8,9,14)
InChIKeyKGBSYIRUIMAEEV-UHFFFAOYSA-N
MW246.36 g/mol
LogP-0.08
Rot. Bonds6

About 4-(1-methyltetrazol-5-yl)sulfanylbutylthiourea

4-(1-methyltetrazol-5-yl)sulfanylbutylthiourea (PubChem CID 163707173) has the molecular formula C7H14N6S2 and a molecular weight of 246.36 g/mol. Its IUPAC name is 4-(1-methyltetrazol-5-yl)sulfanylbutylthiourea.

Molecular Properties

Compound Name4-(1-methyltetrazol-5-yl)sulfanylbutylthiourea
PubChem CID163707173
Molecular FormulaC7H14N6S2
Molecular Weight246.36 g/mol
Exact Mass246.07
IUPAC Name4-(1-methyltetrazol-5-yl)sulfanylbutylthiourea
SMILESCn1nnnc1SCCCCNC(N)=S
InChIInChI=1S/C7H14N6S2/c1-13-7(10-11-12-13)15-5-3-2-4-9-6(8)14/h2-5H2,1H3,(H3,8,9,14)
InChIKeyKGBSYIRUIMAEEV-UHFFFAOYSA-N
XLogP-0.08
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(1-methyltetrazol-5-yl)sulfanylpropan-1-ol
CID 43388613
[[4-(1-methyltetrazol-5-yl)sulfanylbutylamino]-phosphonomethyl]phosphonic acid
CID 139621159
6-(1-methyltetrazol-5-yl)sulfanylhexan-2-one
CID 43794005
N'-hydroxy-4-(1-methyltetrazol-5-yl)sulfanylbutanimidamide
CID 43187652
N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]pentan-1-amine
CID 62578341
methyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate
CID 13091621
tetrasodium;N-(diphosphonatomethyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-amine
CID 139621158
N,N-dimethyl-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 44665530
1-methyl-5-[(1-methyltetrazol-5-yl)sulfanylmethylsulfanyl]tetrazole
CID 1281683
4-(1-methyltetrazol-5-yl)sulfanylbutan-2-one
CID 3613438
N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]cyclopropanamine
CID 61385651
1-methyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]tetrazole-5-thione
CID 15561103

Frequently Asked Questions

What is the IUPAC name of 4-(1-methyltetrazol-5-yl)sulfanylbutylthiourea?
The IUPAC name of 4-(1-methyltetrazol-5-yl)sulfanylbutylthiourea (CID 163707173) is 4-(1-methyltetrazol-5-yl)sulfanylbutylthiourea.
What is the SMILES notation for 4-(1-methyltetrazol-5-yl)sulfanylbutylthiourea?
The canonical SMILES for 4-(1-methyltetrazol-5-yl)sulfanylbutylthiourea is Cn1nnnc1SCCCCNC(N)=S.
What is the InChIKey of 4-(1-methyltetrazol-5-yl)sulfanylbutylthiourea?
The InChIKey is KGBSYIRUIMAEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N6S2/c1-13-7(10-11-12-13)15-5-3-2-4-9-6(8)14/h2-5H2,1H3,(H3,8,9,14).
What are the key properties of 4-(1-methyltetrazol-5-yl)sulfanylbutylthiourea?
4-(1-methyltetrazol-5-yl)sulfanylbutylthiourea has a molecular weight of 246.36 g/mol, XLogP of -0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyltetrazol-5-yl)sulfanylbutylthiourea is sourced from PubChem (CID 163707173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).