1-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-3-prop-2-enylthiourea

C13H16N6S2 — CID 7573949

IUPAC1-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCCSc1nnnn1-c1ccccc1
InChIInChI=1S/C13H16N6S2/c1-2-8-14-12(20)15-9-10-21-13-16-17-18-19(13)11-6-4-3-5-7-11/h2-7H,1,8-10H2,(H2,14,15,20)
InChIKeyCUZRPTTXYFVUIT-UHFFFAOYSA-N
MW320.45 g/mol
LogP1.40
Rot. Bonds7

About 1-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-3-prop-2-enylthiourea

1-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-3-prop-2-enylthiourea (PubChem CID 7573949) has the molecular formula C13H16N6S2 and a molecular weight of 320.45 g/mol. Its IUPAC name is 1-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-3-prop-2-enylthiourea
PubChem CID7573949
Molecular FormulaC13H16N6S2
Molecular Weight320.45 g/mol
Exact Mass320.09
IUPAC Name1-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCCSc1nnnn1-c1ccccc1
InChIInChI=1S/C13H16N6S2/c1-2-8-14-12(20)15-9-10-21-13-16-17-18-19(13)11-6-4-3-5-7-11/h2-7H,1,8-10H2,(H2,14,15,20)
InChIKeyCUZRPTTXYFVUIT-UHFFFAOYSA-N
XLogP1.40
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride
CID 17296091
(Z)-3-phenyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]prop-2-en-1-amine
CID 98438129
N',N'-dimethyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]ethane-1,2-diamine
CID 62578094
3-methyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]butan-2-amine
CID 62577666
N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]pentan-1-amine
CID 62577878
2,4-dichloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide
CID 4750116
dimethyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium
CID 4064141
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17296090
2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enylacetamide
CID 6491314
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
2-[2-(1-phenyltetrazol-5-yl)sulfanylethoxy]ethanol
CID 60550847
4-(1-phenyltetrazol-5-yl)sulfanyl-N-propylbutan-1-amine
CID 62579162

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-3-prop-2-enylthiourea (CID 7573949) is 1-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-3-prop-2-enylthiourea is C=CCNC(=S)NCCSc1nnnn1-c1ccccc1.
What is the InChIKey of 1-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-3-prop-2-enylthiourea?
The InChIKey is CUZRPTTXYFVUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6S2/c1-2-8-14-12(20)15-9-10-21-13-16-17-18-19(13)11-6-4-3-5-7-11/h2-7H,1,8-10H2,(H2,14,15,20).
What are the key properties of 1-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-3-prop-2-enylthiourea?
1-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-3-prop-2-enylthiourea has a molecular weight of 320.45 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 7573949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).