1-[(2S)-2-amino-3-methylpentyl]-3-ethylthiourea

C9H21N3S — CID 87560598

IUPAC1-[(2S)-2-amino-3-methylpentyl]-3-ethylthiourea
SMILESCCNC(=S)NC[C@@H](N)C(C)CC
InChIInChI=1S/C9H21N3S/c1-4-7(3)8(10)6-12-9(13)11-5-2/h7-8H,4-6,10H2,1-3H3,(H2,11,12,13)/t7?,8-/m1/s1
InChIKeyYLJWOYQUPNNUSP-BRFYHDHCSA-N
MW203.35 g/mol
LogP0.84
Rot. Bonds5

About 1-[(2S)-2-amino-3-methylpentyl]-3-ethylthiourea

1-[(2S)-2-amino-3-methylpentyl]-3-ethylthiourea (PubChem CID 87560598) has the molecular formula C9H21N3S and a molecular weight of 203.35 g/mol. Its IUPAC name is 1-[(2S)-2-amino-3-methylpentyl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(2S)-2-amino-3-methylpentyl]-3-ethylthiourea
PubChem CID87560598
Molecular FormulaC9H21N3S
Molecular Weight203.35 g/mol
Exact Mass203.15
IUPAC Name1-[(2S)-2-amino-3-methylpentyl]-3-ethylthiourea
SMILESCCNC(=S)NC[C@@H](N)C(C)CC
InChIInChI=1S/C9H21N3S/c1-4-7(3)8(10)6-12-9(13)11-5-2/h7-8H,4-6,10H2,1-3H3,(H2,11,12,13)/t7?,8-/m1/s1
InChIKeyYLJWOYQUPNNUSP-BRFYHDHCSA-N
XLogP0.84
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.35
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-3-methylpentyl]-3-ethylthiourea?
The IUPAC name of 1-[(2S)-2-amino-3-methylpentyl]-3-ethylthiourea (CID 87560598) is 1-[(2S)-2-amino-3-methylpentyl]-3-ethylthiourea.
What is the SMILES notation for 1-[(2S)-2-amino-3-methylpentyl]-3-ethylthiourea?
The canonical SMILES for 1-[(2S)-2-amino-3-methylpentyl]-3-ethylthiourea is CCNC(=S)NC[C@@H](N)C(C)CC.
What is the InChIKey of 1-[(2S)-2-amino-3-methylpentyl]-3-ethylthiourea?
The InChIKey is YLJWOYQUPNNUSP-BRFYHDHCSA-N. The full InChI is InChI=1S/C9H21N3S/c1-4-7(3)8(10)6-12-9(13)11-5-2/h7-8H,4-6,10H2,1-3H3,(H2,11,12,13)/t7?,8-/m1/s1.
What are the key properties of 1-[(2S)-2-amino-3-methylpentyl]-3-ethylthiourea?
1-[(2S)-2-amino-3-methylpentyl]-3-ethylthiourea has a molecular weight of 203.35 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-3-methylpentyl]-3-ethylthiourea is sourced from PubChem (CID 87560598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).