1-methyl-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea

C7H16N4S3 — CID 8668917

IUPAC1-methyl-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea
SMILESCNC(=S)NNC(=S)NCCCSC
InChIInChI=1S/C7H16N4S3/c1-8-6(12)10-11-7(13)9-4-3-5-14-2/h3-5H2,1-2H3,(H2,8,10,12)(H2,9,11,13)
InChIKeyKCNBSRRCJGJTAS-UHFFFAOYSA-N
MW252.43 g/mol
LogP0.21
Rot. Bonds4

About 1-methyl-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea

1-methyl-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea (PubChem CID 8668917) has the molecular formula C7H16N4S3 and a molecular weight of 252.43 g/mol. Its IUPAC name is 1-methyl-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-methyl-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea
PubChem CID8668917
Molecular FormulaC7H16N4S3
Molecular Weight252.43 g/mol
Exact Mass252.05
IUPAC Name1-methyl-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea
SMILESCNC(=S)NNC(=S)NCCCSC
InChIInChI=1S/C7H16N4S3/c1-8-6(12)10-11-7(13)9-4-3-5-14-2/h3-5H2,1-2H3,(H2,8,10,12)(H2,9,11,13)
InChIKeyKCNBSRRCJGJTAS-UHFFFAOYSA-N
XLogP0.21
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea?
The IUPAC name of 1-methyl-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea (CID 8668917) is 1-methyl-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-methyl-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea?
The canonical SMILES for 1-methyl-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea is CNC(=S)NNC(=S)NCCCSC.
What is the InChIKey of 1-methyl-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea?
The InChIKey is KCNBSRRCJGJTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N4S3/c1-8-6(12)10-11-7(13)9-4-3-5-14-2/h3-5H2,1-2H3,(H2,8,10,12)(H2,9,11,13).
What are the key properties of 1-methyl-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea?
1-methyl-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea has a molecular weight of 252.43 g/mol, XLogP of 0.21, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea is sourced from PubChem (CID 8668917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).