1,3-diamino-1-[3-cyclopropyl-2-(hydroxymethyl)phenyl]-3-methylthiourea

C12H18N4OS — CID 155236390

IUPAC1,3-diamino-1-[3-cyclopropyl-2-(hydroxymethyl)phenyl]-3-methylthiourea
SMILESCN(N)C(=S)N(N)c1cccc(C2CC2)c1CO
InChIInChI=1S/C12H18N4OS/c1-15(13)12(18)16(14)11-4-2-3-9(8-5-6-8)10(11)7-17/h2-4,8,17H,5-7,13-14H2,1H3
InChIKeyRRTJCNLSMORTDM-UHFFFAOYSA-N
MW266.37 g/mol
LogP0.83
Rot. Bonds3

About 1,3-diamino-1-[3-cyclopropyl-2-(hydroxymethyl)phenyl]-3-methylthiourea

1,3-diamino-1-[3-cyclopropyl-2-(hydroxymethyl)phenyl]-3-methylthiourea (PubChem CID 155236390) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 1,3-diamino-1-[3-cyclopropyl-2-(hydroxymethyl)phenyl]-3-methylthiourea.

Molecular Properties

Compound Name1,3-diamino-1-[3-cyclopropyl-2-(hydroxymethyl)phenyl]-3-methylthiourea
PubChem CID155236390
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name1,3-diamino-1-[3-cyclopropyl-2-(hydroxymethyl)phenyl]-3-methylthiourea
SMILESCN(N)C(=S)N(N)c1cccc(C2CC2)c1CO
InChIInChI=1S/C12H18N4OS/c1-15(13)12(18)16(14)11-4-2-3-9(8-5-6-8)10(11)7-17/h2-4,8,17H,5-7,13-14H2,1H3
InChIKeyRRTJCNLSMORTDM-UHFFFAOYSA-N
XLogP0.83
TPSA78.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[3-cyclopropyl-2-(hydroxymethyl)phenyl]-3-methylthiourea?
The IUPAC name of 1,3-diamino-1-[3-cyclopropyl-2-(hydroxymethyl)phenyl]-3-methylthiourea (CID 155236390) is 1,3-diamino-1-[3-cyclopropyl-2-(hydroxymethyl)phenyl]-3-methylthiourea.
What is the SMILES notation for 1,3-diamino-1-[3-cyclopropyl-2-(hydroxymethyl)phenyl]-3-methylthiourea?
The canonical SMILES for 1,3-diamino-1-[3-cyclopropyl-2-(hydroxymethyl)phenyl]-3-methylthiourea is CN(N)C(=S)N(N)c1cccc(C2CC2)c1CO.
What is the InChIKey of 1,3-diamino-1-[3-cyclopropyl-2-(hydroxymethyl)phenyl]-3-methylthiourea?
The InChIKey is RRTJCNLSMORTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-15(13)12(18)16(14)11-4-2-3-9(8-5-6-8)10(11)7-17/h2-4,8,17H,5-7,13-14H2,1H3.
What are the key properties of 1,3-diamino-1-[3-cyclopropyl-2-(hydroxymethyl)phenyl]-3-methylthiourea?
1,3-diamino-1-[3-cyclopropyl-2-(hydroxymethyl)phenyl]-3-methylthiourea has a molecular weight of 266.37 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-cyclopropyl-2-(hydroxymethyl)phenyl]-3-methylthiourea is sourced from PubChem (CID 155236390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).