1-(3-methylbutyl)-3-(2-morpholin-4-ylethylcarbamothioylamino)thiourea

C13H27N5OS2 — CID 8789670

IUPAC1-(3-methylbutyl)-3-(2-morpholin-4-ylethylcarbamothioylamino)thiourea
SMILESCC(C)CCNC(=S)NNC(=S)NCCN1CCOCC1
InChIInChI=1S/C13H27N5OS2/c1-11(2)3-4-14-12(20)16-17-13(21)15-5-6-18-7-9-19-10-8-18/h11H,3-10H2,1-2H3,(H2,14,16,20)(H2,15,17,21)
InChIKeyPYIGKBFATKCAOS-UHFFFAOYSA-N
MW333.53 g/mol
LogP0.21
Rot. Bonds6

About 1-(3-methylbutyl)-3-(2-morpholin-4-ylethylcarbamothioylamino)thiourea

1-(3-methylbutyl)-3-(2-morpholin-4-ylethylcarbamothioylamino)thiourea (PubChem CID 8789670) has the molecular formula C13H27N5OS2 and a molecular weight of 333.53 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-(2-morpholin-4-ylethylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-(2-morpholin-4-ylethylcarbamothioylamino)thiourea
PubChem CID8789670
Molecular FormulaC13H27N5OS2
Molecular Weight333.53 g/mol
Exact Mass333.17
IUPAC Name1-(3-methylbutyl)-3-(2-morpholin-4-ylethylcarbamothioylamino)thiourea
SMILESCC(C)CCNC(=S)NNC(=S)NCCN1CCOCC1
InChIInChI=1S/C13H27N5OS2/c1-11(2)3-4-14-12(20)16-17-13(21)15-5-6-18-7-9-19-10-8-18/h11H,3-10H2,1-2H3,(H2,14,16,20)(H2,15,17,21)
InChIKeyPYIGKBFATKCAOS-UHFFFAOYSA-N
XLogP0.21
TPSA60.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.53
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-morpholin-4-ylethyl)-3-(2-morpholin-4-ylethylcarbamothioylamino)thiourea
CID 2974218
1-tert-butyl-3-(2-morpholin-4-ylethyl)thiourea
CID 43384725
N-(2-morpholin-4-ylethyl)carbamodithioate
CID 91929836
4-methyl-N-(2-morpholin-4-ylethyl)pentan-1-amine
CID 61044634
(Z)-2-cyano-3-(3-methylbutylamino)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863182
1-(4-ethoxyphenyl)-3-(2-morpholin-4-ylethylcarbamothioylamino)thiourea
CID 8618749
3,7,11,15-tetramethyl-N-(2-morpholin-4-ylethyl)hexadecanamide
CID 54522748
2-amino-N-(2-morpholin-4-ylethyl)propanamide;dihydrochloride
CID 119827782
2-N-(3-methylbutyl)-4-N-(2-morpholin-4-ylethyl)pyridine-2,4-dicarboxamide
CID 109083732
1-benzhydryl-3-(2-morpholin-4-ylethyl)thiourea
CID 1252297
(E)-N-(2-morpholin-4-ylethyl)but-2-en-2-amine
CID 143222411
1-(2-morpholin-4-ylethyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea
CID 43076858

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-(2-morpholin-4-ylethylcarbamothioylamino)thiourea?
The IUPAC name of 1-(3-methylbutyl)-3-(2-morpholin-4-ylethylcarbamothioylamino)thiourea (CID 8789670) is 1-(3-methylbutyl)-3-(2-morpholin-4-ylethylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-(3-methylbutyl)-3-(2-morpholin-4-ylethylcarbamothioylamino)thiourea?
The canonical SMILES for 1-(3-methylbutyl)-3-(2-morpholin-4-ylethylcarbamothioylamino)thiourea is CC(C)CCNC(=S)NNC(=S)NCCN1CCOCC1.
What is the InChIKey of 1-(3-methylbutyl)-3-(2-morpholin-4-ylethylcarbamothioylamino)thiourea?
The InChIKey is PYIGKBFATKCAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N5OS2/c1-11(2)3-4-14-12(20)16-17-13(21)15-5-6-18-7-9-19-10-8-18/h11H,3-10H2,1-2H3,(H2,14,16,20)(H2,15,17,21).
What are the key properties of 1-(3-methylbutyl)-3-(2-morpholin-4-ylethylcarbamothioylamino)thiourea?
1-(3-methylbutyl)-3-(2-morpholin-4-ylethylcarbamothioylamino)thiourea has a molecular weight of 333.53 g/mol, XLogP of 0.21, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-(2-morpholin-4-ylethylcarbamothioylamino)thiourea is sourced from PubChem (CID 8789670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).