(3-methylsulfanylpropylcarbamothioylamino)urea

C6H14N4OS2 — CID 2122203

IUPAC(3-methylsulfanylpropylcarbamothioylamino)urea
SMILESCSCCCNC(=S)NNC(N)=O
InChIInChI=1S/C6H14N4OS2/c1-13-4-2-3-8-6(12)10-9-5(7)11/h2-4H2,1H3,(H3,7,9,11)(H2,8,10,12)
InChIKeyQRDJFEGGWCJOEC-UHFFFAOYSA-N
MW222.34 g/mol
LogP-0.21
Rot. Bonds4

About (3-methylsulfanylpropylcarbamothioylamino)urea

(3-methylsulfanylpropylcarbamothioylamino)urea (PubChem CID 2122203) has the molecular formula C6H14N4OS2 and a molecular weight of 222.34 g/mol. Its IUPAC name is (3-methylsulfanylpropylcarbamothioylamino)urea.

Molecular Properties

Compound Name(3-methylsulfanylpropylcarbamothioylamino)urea
PubChem CID2122203
Molecular FormulaC6H14N4OS2
Molecular Weight222.34 g/mol
Exact Mass222.06
IUPAC Name(3-methylsulfanylpropylcarbamothioylamino)urea
SMILESCSCCCNC(=S)NNC(N)=O
InChIInChI=1S/C6H14N4OS2/c1-13-4-2-3-8-6(12)10-9-5(7)11/h2-4H2,1H3,(H3,7,9,11)(H2,8,10,12)
InChIKeyQRDJFEGGWCJOEC-UHFFFAOYSA-N
XLogP-0.21
TPSA79.18 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 5-0.21
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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Related Compounds

2-(Propylcarbamothioyl)hydrazine-1-carboxamide
CID 4682802
N-[3-(methylsulfanyl)propyl]hydrazinecarbothioamide
CID 63967473
1-Acetamido-3-(3-methylsulfanylpropyl)thiourea
CID 7942935
methyl N-(3-methylsulfanylpropylcarbamothioylamino)carbamate
CID 7943104
1-Methyl-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea
CID 8668917
1-Amino-3-(3-methylsulfanylpropyl)urea
CID 63958408
1-Amino-3-(2-methylsulfanylpropyl)thiourea
CID 116041693
1-Amino-3-(3-methylsulfinylpropyl)thiourea
CID 116207701
1-Amino-3-(4-methylsulfanylbutyl)thiourea
CID 116207702
1-Amino-3-(4-methylsulfanylbutyl)urea
CID 116209529
1-Amino-3-(3-methylsulfanylbutyl)thiourea
CID 116253999
1-Amino-3-(3-methylsulfanylbutyl)urea
CID 116254625

Frequently Asked Questions

What is the IUPAC name of (3-methylsulfanylpropylcarbamothioylamino)urea?
The IUPAC name of (3-methylsulfanylpropylcarbamothioylamino)urea (CID 2122203) is (3-methylsulfanylpropylcarbamothioylamino)urea.
What is the SMILES notation for (3-methylsulfanylpropylcarbamothioylamino)urea?
The canonical SMILES for (3-methylsulfanylpropylcarbamothioylamino)urea is CSCCCNC(=S)NNC(N)=O.
What is the InChIKey of (3-methylsulfanylpropylcarbamothioylamino)urea?
The InChIKey is QRDJFEGGWCJOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N4OS2/c1-13-4-2-3-8-6(12)10-9-5(7)11/h2-4H2,1H3,(H3,7,9,11)(H2,8,10,12).
What are the key properties of (3-methylsulfanylpropylcarbamothioylamino)urea?
(3-methylsulfanylpropylcarbamothioylamino)urea has a molecular weight of 222.34 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 (3-methylsulfanylpropylcarbamothioylamino)urea is sourced from PubChem (CID 2122203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).