1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-ethylthiourea

C11H25N3S — CID 115587616

IUPAC1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-ethylthiourea
SMILESCCNC(=S)NC(CC(C)C)CN(C)C
InChIInChI=1S/C11H25N3S/c1-6-12-11(15)13-10(7-9(2)3)8-14(4)5/h9-10H,6-8H2,1-5H3,(H2,12,13,15)
InChIKeyIROKOAVNYBHSAF-UHFFFAOYSA-N
MW231.41 g/mol
LogP1.45
Rot. Bonds6

About 1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-ethylthiourea

1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-ethylthiourea (PubChem CID 115587616) has the molecular formula C11H25N3S and a molecular weight of 231.41 g/mol. Its IUPAC name is 1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-ethylthiourea
PubChem CID115587616
Molecular FormulaC11H25N3S
Molecular Weight231.41 g/mol
Exact Mass231.18
IUPAC Name1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-ethylthiourea
SMILESCCNC(=S)NC(CC(C)C)CN(C)C
InChIInChI=1S/C11H25N3S/c1-6-12-11(15)13-10(7-9(2)3)8-14(4)5/h9-10H,6-8H2,1-5H3,(H2,12,13,15)
InChIKeyIROKOAVNYBHSAF-UHFFFAOYSA-N
XLogP1.45
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.41
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-(dimethylamino)-4-methylpentan-2-yl]urea
CID 61059405
N-[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]cyclobutanecarboxamide
CID 95159057
N-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]cyclobutanecarboxamide
CID 95159056
1-[1-(dimethylamino)-4-methylpentan-2-yl]-2-propylguanidine
CID 62361802
N-ethyl-2-(ethylcarbamothioylamino)-N-methylpropanamide
CID 103108210
1-butan-2-yl-3-ethylthiourea
CID 19652064
3-chloro-N-[1-(dimethylamino)-4-methylpentan-2-yl]propanamide
CID 43695730
3-amino-N-[1-(dimethylamino)-4-methylpentan-2-yl]-2-methylbutanamide;dihydrochloride
CID 120503128
N-[1-(dimethylamino)-4-methylpentan-2-yl]-4-(ethylamino)benzamide
CID 62181781
4-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-2-hydroxybutanoic acid
CID 107839083
3,5-dibromo-N-[1-(dimethylamino)-4-methylpentan-2-yl]benzamide
CID 107980196
1-cyclopropyl-3-[1-(dimethylamino)-4-methylpentan-2-yl]urea
CID 55769941

Frequently Asked Questions

What is the IUPAC name of 1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-ethylthiourea?
The IUPAC name of 1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-ethylthiourea (CID 115587616) is 1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-ethylthiourea.
What is the SMILES notation for 1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-ethylthiourea?
The canonical SMILES for 1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-ethylthiourea is CCNC(=S)NC(CC(C)C)CN(C)C.
What is the InChIKey of 1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-ethylthiourea?
The InChIKey is IROKOAVNYBHSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3S/c1-6-12-11(15)13-10(7-9(2)3)8-14(4)5/h9-10H,6-8H2,1-5H3,(H2,12,13,15).
What are the key properties of 1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-ethylthiourea?
1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-ethylthiourea has a molecular weight of 231.41 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-ethylthiourea is sourced from PubChem (CID 115587616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).