1-(1-hydroxybutan-2-yl)-1-[2-[1-hydroxybutan-2-yl(methylcarbamothioyl)amino]ethyl]-3-methylthiourea

C14H30N4O2S2 — CID 3001756

IUPAC1-(1-hydroxybutan-2-yl)-1-[2-[1-hydroxybutan-2-yl(methylcarbamothioyl)amino]ethyl]-3-methylthiourea
SMILESCCC(CO)N(CCN(C(=S)NC)C(CC)CO)C(=S)NC
InChIInChI=1S/C14H30N4O2S2/c1-5-11(9-19)17(13(21)15-3)7-8-18(14(22)16-4)12(6-2)10-20/h11-12,19-20H,5-10H2,1-4H3,(H,15,21)(H,16,22)
InChIKeyYFCYKEMGYQWHRC-UHFFFAOYSA-N
MW350.55 g/mol
LogP0.14
Rot. Bonds9

About 1-(1-hydroxybutan-2-yl)-1-[2-[1-hydroxybutan-2-yl(methylcarbamothioyl)amino]ethyl]-3-methylthiourea

1-(1-hydroxybutan-2-yl)-1-[2-[1-hydroxybutan-2-yl(methylcarbamothioyl)amino]ethyl]-3-methylthiourea (PubChem CID 3001756) has the molecular formula C14H30N4O2S2 and a molecular weight of 350.55 g/mol. Its IUPAC name is 1-(1-hydroxybutan-2-yl)-1-[2-[1-hydroxybutan-2-yl(methylcarbamothioyl)amino]ethyl]-3-methylthiourea.

Molecular Properties

Compound Name1-(1-hydroxybutan-2-yl)-1-[2-[1-hydroxybutan-2-yl(methylcarbamothioyl)amino]ethyl]-3-methylthiourea
PubChem CID3001756
Molecular FormulaC14H30N4O2S2
Molecular Weight350.55 g/mol
Exact Mass350.18
IUPAC Name1-(1-hydroxybutan-2-yl)-1-[2-[1-hydroxybutan-2-yl(methylcarbamothioyl)amino]ethyl]-3-methylthiourea
SMILESCCC(CO)N(CCN(C(=S)NC)C(CC)CO)C(=S)NC
InChIInChI=1S/C14H30N4O2S2/c1-5-11(9-19)17(13(21)15-3)7-8-18(14(22)16-4)12(6-2)10-20/h11-12,19-20H,5-10H2,1-4H3,(H,15,21)(H,16,22)
InChIKeyYFCYKEMGYQWHRC-UHFFFAOYSA-N
XLogP0.14
TPSA71.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.55
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-Diazahexan-1,6-dithionic amide, 2-[2-hydroxyethyl]-N,N'-dimethyl-
CID 5377232

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxybutan-2-yl)-1-[2-[1-hydroxybutan-2-yl(methylcarbamothioyl)amino]ethyl]-3-methylthiourea?
The IUPAC name of 1-(1-hydroxybutan-2-yl)-1-[2-[1-hydroxybutan-2-yl(methylcarbamothioyl)amino]ethyl]-3-methylthiourea (CID 3001756) is 1-(1-hydroxybutan-2-yl)-1-[2-[1-hydroxybutan-2-yl(methylcarbamothioyl)amino]ethyl]-3-methylthiourea.
What is the SMILES notation for 1-(1-hydroxybutan-2-yl)-1-[2-[1-hydroxybutan-2-yl(methylcarbamothioyl)amino]ethyl]-3-methylthiourea?
The canonical SMILES for 1-(1-hydroxybutan-2-yl)-1-[2-[1-hydroxybutan-2-yl(methylcarbamothioyl)amino]ethyl]-3-methylthiourea is CCC(CO)N(CCN(C(=S)NC)C(CC)CO)C(=S)NC.
What is the InChIKey of 1-(1-hydroxybutan-2-yl)-1-[2-[1-hydroxybutan-2-yl(methylcarbamothioyl)amino]ethyl]-3-methylthiourea?
The InChIKey is YFCYKEMGYQWHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O2S2/c1-5-11(9-19)17(13(21)15-3)7-8-18(14(22)16-4)12(6-2)10-20/h11-12,19-20H,5-10H2,1-4H3,(H,15,21)(H,16,22).
What are the key properties of 1-(1-hydroxybutan-2-yl)-1-[2-[1-hydroxybutan-2-yl(methylcarbamothioyl)amino]ethyl]-3-methylthiourea?
1-(1-hydroxybutan-2-yl)-1-[2-[1-hydroxybutan-2-yl(methylcarbamothioyl)amino]ethyl]-3-methylthiourea has a molecular weight of 350.55 g/mol, XLogP of 0.14, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxybutan-2-yl)-1-[2-[1-hydroxybutan-2-yl(methylcarbamothioyl)amino]ethyl]-3-methylthiourea is sourced from PubChem (CID 3001756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).