3-[bis(2-hydroxyethyl)carbamothioyl]-1,1-dimethylthiourea

C8H17N3O2S2 — CID 134890913

IUPAC3-[bis(2-hydroxyethyl)carbamothioyl]-1,1-dimethylthiourea
SMILESCN(C)C(=S)NC(=S)N(CCO)CCO
InChIInChI=1S/C8H17N3O2S2/c1-10(2)7(14)9-8(15)11(3-5-12)4-6-13/h12-13H,3-6H2,1-2H3,(H,9,14,15)
InChIKeyQCPGBMKHYRSIRW-UHFFFAOYSA-N
MW251.38 g/mol
LogP-1.01
Rot. Bonds4

About 3-[bis(2-hydroxyethyl)carbamothioyl]-1,1-dimethylthiourea

3-[bis(2-hydroxyethyl)carbamothioyl]-1,1-dimethylthiourea (PubChem CID 134890913) has the molecular formula C8H17N3O2S2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 3-[bis(2-hydroxyethyl)carbamothioyl]-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-[bis(2-hydroxyethyl)carbamothioyl]-1,1-dimethylthiourea
PubChem CID134890913
Molecular FormulaC8H17N3O2S2
Molecular Weight251.38 g/mol
Exact Mass251.08
IUPAC Name3-[bis(2-hydroxyethyl)carbamothioyl]-1,1-dimethylthiourea
SMILESCN(C)C(=S)NC(=S)N(CCO)CCO
InChIInChI=1S/C8H17N3O2S2/c1-10(2)7(14)9-8(15)11(3-5-12)4-6-13/h12-13H,3-6H2,1-2H3,(H,9,14,15)
InChIKeyQCPGBMKHYRSIRW-UHFFFAOYSA-N
XLogP-1.01
TPSA58.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
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
2-{(2-Hydroxyethyl)[(methylamino)thioxomethyl]amino}ethan-1-ol
CID 4247442
1-Ethyl-1-(2-hydroxyethyl)thiourea
CID 21721228
2-[Bis(2-hydroxyethyl)amino]ethanol;1,3,5-triazinane-2,4,6-trithione
CID 66922951
1,1,3-Tris(2-hydroxyethyl)thiourea
CID 127069113
1,1-Bis(2-hydroxyethyl)thiourea
CID 127513386
1,1,3-Tris(2-hydroxypropyl)thiourea
CID 141606079
1-(2-Hydroxyethyl)-1,3-dipropylthiourea
CID 168229588
Ethane;1-(2-hydroxyethyl)-1,3-dipropylthiourea
CID 168229590
1-(2-Hydroxyethyl)-1,3-dimethylthiourea
CID 13878933
1,3-Dibutyl-1-(2-hydroxyethyl)thiourea
CID 88695848
1-Ethyl-1-(2-hydroxyethyl)-3-methylthiourea
CID 100946286

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-hydroxyethyl)carbamothioyl]-1,1-dimethylthiourea?
The IUPAC name of 3-[bis(2-hydroxyethyl)carbamothioyl]-1,1-dimethylthiourea (CID 134890913) is 3-[bis(2-hydroxyethyl)carbamothioyl]-1,1-dimethylthiourea.
What is the SMILES notation for 3-[bis(2-hydroxyethyl)carbamothioyl]-1,1-dimethylthiourea?
The canonical SMILES for 3-[bis(2-hydroxyethyl)carbamothioyl]-1,1-dimethylthiourea is CN(C)C(=S)NC(=S)N(CCO)CCO.
What is the InChIKey of 3-[bis(2-hydroxyethyl)carbamothioyl]-1,1-dimethylthiourea?
The InChIKey is QCPGBMKHYRSIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2S2/c1-10(2)7(14)9-8(15)11(3-5-12)4-6-13/h12-13H,3-6H2,1-2H3,(H,9,14,15).
What are the key properties of 3-[bis(2-hydroxyethyl)carbamothioyl]-1,1-dimethylthiourea?
3-[bis(2-hydroxyethyl)carbamothioyl]-1,1-dimethylthiourea has a molecular weight of 251.38 g/mol, XLogP of -1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-hydroxyethyl)carbamothioyl]-1,1-dimethylthiourea is sourced from PubChem (CID 134890913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).