1-[(3S)-1-[3-(diaminomethylideneamino)propyl]pyrrolidin-3-yl]-3-methylurea

C10H22N6O — CID 89495101

IUPAC1-[(3S)-1-[3-(diaminomethylideneamino)propyl]pyrrolidin-3-yl]-3-methylurea
SMILESCNC(=O)N[C@H]1CCN(CCCN=C(N)N)C1
InChIInChI=1S/C10H22N6O/c1-13-10(17)15-8-3-6-16(7-8)5-2-4-14-9(11)12/h8H,2-7H2,1H3,(H4,11,12,14)(H2,13,15,17)/t8-/m0/s1
InChIKeyGXDLSHBWOJBTEQ-QMMMGPOBSA-N
MW242.33 g/mol
LogP-1.35
Rot. Bonds5

About 1-[(3S)-1-[3-(diaminomethylideneamino)propyl]pyrrolidin-3-yl]-3-methylurea

1-[(3S)-1-[3-(diaminomethylideneamino)propyl]pyrrolidin-3-yl]-3-methylurea (PubChem CID 89495101) has the molecular formula C10H22N6O and a molecular weight of 242.33 g/mol. Its IUPAC name is 1-[(3S)-1-[3-(diaminomethylideneamino)propyl]pyrrolidin-3-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(3S)-1-[3-(diaminomethylideneamino)propyl]pyrrolidin-3-yl]-3-methylurea
PubChem CID89495101
Molecular FormulaC10H22N6O
Molecular Weight242.33 g/mol
Exact Mass242.19
IUPAC Name1-[(3S)-1-[3-(diaminomethylideneamino)propyl]pyrrolidin-3-yl]-3-methylurea
SMILESCNC(=O)N[C@H]1CCN(CCCN=C(N)N)C1
InChIInChI=1S/C10H22N6O/c1-13-10(17)15-8-3-6-16(7-8)5-2-4-14-9(11)12/h8H,2-7H2,1H3,(H4,11,12,14)(H2,13,15,17)/t8-/m0/s1
InChIKeyGXDLSHBWOJBTEQ-QMMMGPOBSA-N
XLogP-1.35
TPSA108.77 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 5-1.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[3-(diaminomethylideneamino)propyl]pyrrolidin-3-yl]-3-methylurea?
The IUPAC name of 1-[(3S)-1-[3-(diaminomethylideneamino)propyl]pyrrolidin-3-yl]-3-methylurea (CID 89495101) is 1-[(3S)-1-[3-(diaminomethylideneamino)propyl]pyrrolidin-3-yl]-3-methylurea.
What is the SMILES notation for 1-[(3S)-1-[3-(diaminomethylideneamino)propyl]pyrrolidin-3-yl]-3-methylurea?
The canonical SMILES for 1-[(3S)-1-[3-(diaminomethylideneamino)propyl]pyrrolidin-3-yl]-3-methylurea is CNC(=O)N[C@H]1CCN(CCCN=C(N)N)C1.
What is the InChIKey of 1-[(3S)-1-[3-(diaminomethylideneamino)propyl]pyrrolidin-3-yl]-3-methylurea?
The InChIKey is GXDLSHBWOJBTEQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H22N6O/c1-13-10(17)15-8-3-6-16(7-8)5-2-4-14-9(11)12/h8H,2-7H2,1H3,(H4,11,12,14)(H2,13,15,17)/t8-/m0/s1.
What are the key properties of 1-[(3S)-1-[3-(diaminomethylideneamino)propyl]pyrrolidin-3-yl]-3-methylurea?
1-[(3S)-1-[3-(diaminomethylideneamino)propyl]pyrrolidin-3-yl]-3-methylurea has a molecular weight of 242.33 g/mol, XLogP of -1.35, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[3-(diaminomethylideneamino)propyl]pyrrolidin-3-yl]-3-methylurea is sourced from PubChem (CID 89495101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).